[2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol

C12H16OS — CID 170478236

IUPAC[2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol
SMILESCc1ccc(C=CCCS)cc1CO
InChIInChI=1S/C12H16OS/c1-10-5-6-11(4-2-3-7-14)8-12(10)9-13/h2,4-6,8,13-14H,3,7,9H2,1H3
InChIKeyRNEMDWGCADPLTO-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.82
Rot. Bonds4

About [2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol

[2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol (PubChem CID 170478236) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is [2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol.

Molecular Properties

Compound Name[2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol
PubChem CID170478236
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name[2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol
SMILESCc1ccc(C=CCCS)cc1CO
InChIInChI=1S/C12H16OS/c1-10-5-6-11(4-2-3-7-14)8-12(10)9-13/h2,4-6,8,13-14H,3,7,9H2,1H3
InChIKeyRNEMDWGCADPLTO-UHFFFAOYSA-N
XLogP2.82
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol 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

[5-(3-chloroprop-1-enyl)-2-methylphenyl]methanol
CID 169477252
[5-(3-bromoprop-1-enyl)-2-methylphenyl]methanol
CID 169475402
4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enenitrile
CID 170799597
ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate
CID 170796050
3-[4-(hydroxymethyl)-3-methylphenyl]prop-2-en-1-ol
CID 169453245
2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478599
4-(4-methylphenyl)but-3-ene-1-thiol
CID 170477722
4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol
CID 170478221
4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol
CID 170478776
tert-butyl N-[3-[3-(hydroxymethyl)-4-methylphenyl]prop-2-enyl]carbamate
CID 169467416
S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate
CID 170480030
2-bromo-4-(4-sulfanylbut-1-enyl)phenol
CID 170479387

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol?
The IUPAC name of [2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol (CID 170478236) is [2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol.
What is the SMILES notation for [2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol?
The canonical SMILES for [2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol is Cc1ccc(C=CCCS)cc1CO.
What is the InChIKey of [2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol?
The InChIKey is RNEMDWGCADPLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-10-5-6-11(4-2-3-7-14)8-12(10)9-13/h2,4-6,8,13-14H,3,7,9H2,1H3.
What are the key properties of [2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol?
[2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol has a molecular weight of 208.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol is sourced from PubChem (CID 170478236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).