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Benzene, [(3-methyl-1,2-butadienyl)thio]-
TL;DR: Benzene, [(3-methyl-1,2-butadienyl)thio]- (CAS 65108-53-4) is a chemical compound with molecular formula C11H12S and molecular weight 176.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methylbuta-1,2-dienylsulfanylbenzene
Also Known As: ghl.PD_Mitscher_leg0.897, 3-methylbuta-1,2-dienylsulfanylbenzene, 3-Thiomethoxy-3,3-dimethyl-allen, Benzene, [(3-methyl-1,2-butadienyl)thio]-, 3-methylbuta-1,2-dienyl phenyl sulfide
| Molecular Formula | C11H12S |
|---|---|
| Molecular Weight | 176.07 g/mol |
| LogP | 3.8575 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 176.06598 |
| Heavy Atoms | 12 |
| Complexity | 288.03998 |
Chemical Identifiers
| CAS Number | 65108-53-4 |
|---|---|
| SMILES | CC(=C=CSC1=CC=CC=C1)C |
Product Overview
Benzene, [(3-methyl-1,2-butadienyl)thio]- (CAS 65108-53-4), with molecular formula C11H12S and molecular weight 176.07 g/mol. IUPAC: 3-methylbuta-1,2-dienylsulfanylbenzene.
Chemical Property Profile of Benzene, [(3-methyl-1,2-butadienyl)thio]-
Property Insights of Benzene, [(3-methyl-1,2-butadienyl)thio]-
The XLogP value of 3.8575 indicates that Benzene, [(3-methyl-1,2-butadienyl)thio]- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 0.0 Ų, Benzene, [(3-methyl-1,2-butadienyl)thio]- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzene, [(3-methyl-1,2-butadienyl)thio]- has 0 hydrogen bond donor(s) and 1 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzene, [(3-methyl-1,2-butadienyl)thio]-?
The CAS number of Benzene, [(3-methyl-1,2-butadienyl)thio]- is 65108-53-4.
What is the molecular formula of Benzene, [(3-methyl-1,2-butadienyl)thio]-?
The molecular formula of Benzene, [(3-methyl-1,2-butadienyl)thio]- is C11H12S.
What is the molecular weight of Benzene, [(3-methyl-1,2-butadienyl)thio]-?
The molecular weight of Benzene, [(3-methyl-1,2-butadienyl)thio]- is 176.07 g/mol.
Where can I buy Benzene, [(3-methyl-1,2-butadienyl)thio]-?
You can request a quote for Benzene, [(3-methyl-1,2-butadienyl)thio]- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzene, [(3-methyl-1,2-butadienyl)thio]-?
Yes, KEHONG BIO provides custom synthesis services for Benzene, [(3-methyl-1,2-butadienyl)thio]- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.