3-(2-sulfanylpropyl)phenol

C9H12OS — CID 115013475

IUPAC3-(2-sulfanylpropyl)phenol
SMILESCC(S)Cc1cccc(O)c1
InChIInChI=1S/C9H12OS/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6-7,10-11H,5H2,1H3
InChIKeyLXUMZMLLUYMYFM-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.25
Rot. Bonds2

About 3-(2-sulfanylpropyl)phenol

3-(2-sulfanylpropyl)phenol (PubChem CID 115013475) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 3-(2-sulfanylpropyl)phenol.

Molecular Properties

Compound Name3-(2-sulfanylpropyl)phenol
PubChem CID115013475
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name3-(2-sulfanylpropyl)phenol
SMILESCC(S)Cc1cccc(O)c1
InChIInChI=1S/C9H12OS/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6-7,10-11H,5H2,1H3
InChIKeyLXUMZMLLUYMYFM-UHFFFAOYSA-N
XLogP2.25
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-sulfanylpropyl)phenol 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

3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol
CID 142337153
3-(2-nitropropyl)phenol
CID 55250663
3-(3-hydroxy-2-methylpentyl)phenol
CID 19426978
(2R)-2-[(3-hydroxyphenyl)methyl]-3-methylbutanoic acid
CID 90059046
3-[2-(4-aminophenyl)propyl]phenol
CID 70385210
3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid
CID 115037807
3-[2-(1,2,2-trifluoroethylamino)propyl]phenol
CID 175392255
3-(3-amino-2-methyl-3-phenylpropyl)phenol
CID 113460077
3-(2-fluoro-3-hydroxypropyl)phenol
CID 105434418
(2S,3S,4S,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol;(2S,3R,4R,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol
CID 172869203
3-[2-(3-ethyloxiran-2-yl)propyl]phenol
CID 83930339
3-(3-fluorobutyl)phenol
CID 84653086

Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfanylpropyl)phenol?
The IUPAC name of 3-(2-sulfanylpropyl)phenol (CID 115013475) is 3-(2-sulfanylpropyl)phenol.
What is the SMILES notation for 3-(2-sulfanylpropyl)phenol?
The canonical SMILES for 3-(2-sulfanylpropyl)phenol is CC(S)Cc1cccc(O)c1.
What is the InChIKey of 3-(2-sulfanylpropyl)phenol?
The InChIKey is LXUMZMLLUYMYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6-7,10-11H,5H2,1H3.
What are the key properties of 3-(2-sulfanylpropyl)phenol?
3-(2-sulfanylpropyl)phenol has a molecular weight of 168.26 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfanylpropyl)phenol is sourced from PubChem (CID 115013475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).