2-butyl-3-methyl-4-sulfanylphenol

C11H16OS — CID 174389804

IUPAC2-butyl-3-methyl-4-sulfanylphenol
SMILESCCCCc1c(O)ccc(S)c1C
InChIInChI=1S/C11H16OS/c1-3-4-5-9-8(2)11(13)7-6-10(9)12/h6-7,12-13H,3-5H2,1-2H3
InChIKeyPDWCDVIIKCXCQP-UHFFFAOYSA-N
MW196.31 g/mol
LogP3.33
Rot. Bonds3

About 2-butyl-3-methyl-4-sulfanylphenol

2-butyl-3-methyl-4-sulfanylphenol (PubChem CID 174389804) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is 2-butyl-3-methyl-4-sulfanylphenol.

Molecular Properties

Compound Name2-butyl-3-methyl-4-sulfanylphenol
PubChem CID174389804
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name2-butyl-3-methyl-4-sulfanylphenol
SMILESCCCCc1c(O)ccc(S)c1C
InChIInChI=1S/C11H16OS/c1-3-4-5-9-8(2)11(13)7-6-10(9)12/h6-7,12-13H,3-5H2,1-2H3
InChIKeyPDWCDVIIKCXCQP-UHFFFAOYSA-N
XLogP3.33
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-butyl-3-methyl-4-sulfanylphenol with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-3-octylbenzene-1,4-diol
CID 67742656
2,3-dihexylbenzene-1,4-diol
CID 69329716
2-butyl-3-methylphenol
CID 174788119
2-butyl-3-methylphenol;2,3-dimethylphenol
CID 67848527
2-pentylbenzene-1,3-diol
CID 15007741
2-hexadec-5-enyl-3-methylbenzene-1,4-diol
CID 67637176
3-butyl-4-ethyl-2-pentylphenol
CID 66866292
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
3,4-dimethylidene-2-octylcyclohexa-1,5-dien-1-ol
CID 87616717
2-hexyl-3-methylphenol
CID 28322
2-chloro-3-dodecylbenzene-1,4-diol
CID 54013851

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methyl-4-sulfanylphenol?
The IUPAC name of 2-butyl-3-methyl-4-sulfanylphenol (CID 174389804) is 2-butyl-3-methyl-4-sulfanylphenol.
What is the SMILES notation for 2-butyl-3-methyl-4-sulfanylphenol?
The canonical SMILES for 2-butyl-3-methyl-4-sulfanylphenol is CCCCc1c(O)ccc(S)c1C.
What is the InChIKey of 2-butyl-3-methyl-4-sulfanylphenol?
The InChIKey is PDWCDVIIKCXCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-3-4-5-9-8(2)11(13)7-6-10(9)12/h6-7,12-13H,3-5H2,1-2H3.
What are the key properties of 2-butyl-3-methyl-4-sulfanylphenol?
2-butyl-3-methyl-4-sulfanylphenol has a molecular weight of 196.31 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methyl-4-sulfanylphenol is sourced from PubChem (CID 174389804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).