1-methyl-4-(3-methylbutylsulfanyl)benzene

C12H18S — CID 5080761

IUPAC1-methyl-4-(3-methylbutylsulfanyl)benzene
SMILESCc1ccc(SCCC(C)C)cc1
InChIInChI=1S/C12H18S/c1-10(2)8-9-13-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3
InChIKeySCWPKLOLCMTYRH-UHFFFAOYSA-N
MW194.34 g/mol
LogP4.13
Rot. Bonds4

About 1-methyl-4-(3-methylbutylsulfanyl)benzene

1-methyl-4-(3-methylbutylsulfanyl)benzene (PubChem CID 5080761) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 1-methyl-4-(3-methylbutylsulfanyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(3-methylbutylsulfanyl)benzene
PubChem CID5080761
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name1-methyl-4-(3-methylbutylsulfanyl)benzene
SMILESCc1ccc(SCCC(C)C)cc1
InChIInChI=1S/C12H18S/c1-10(2)8-9-13-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3
InChIKeySCWPKLOLCMTYRH-UHFFFAOYSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-methyl-4-(3-methylbutylsulfanyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-methylbutylsulfanyl)benzene?
The IUPAC name of 1-methyl-4-(3-methylbutylsulfanyl)benzene (CID 5080761) is 1-methyl-4-(3-methylbutylsulfanyl)benzene.
What is the SMILES notation for 1-methyl-4-(3-methylbutylsulfanyl)benzene?
The canonical SMILES for 1-methyl-4-(3-methylbutylsulfanyl)benzene is Cc1ccc(SCCC(C)C)cc1.
What is the InChIKey of 1-methyl-4-(3-methylbutylsulfanyl)benzene?
The InChIKey is SCWPKLOLCMTYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-10(2)8-9-13-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-methyl-4-(3-methylbutylsulfanyl)benzene?
1-methyl-4-(3-methylbutylsulfanyl)benzene has a molecular weight of 194.34 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-methylbutylsulfanyl)benzene is sourced from PubChem (CID 5080761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).