2-methyl-1-phenylsulfanylbut-3-en-2-ol

C11H14OS — CID 12697567

IUPAC2-methyl-1-phenylsulfanylbut-3-en-2-ol
SMILESC=CC(C)(O)CSc1ccccc1
InChIInChI=1S/C11H14OS/c1-3-11(2,12)9-13-10-7-5-4-6-8-10/h3-8,12H,1,9H2,2H3
InChIKeyPOMGVSHXYIKNRR-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.72
Rot. Bonds4

About 2-methyl-1-phenylsulfanylbut-3-en-2-ol

2-methyl-1-phenylsulfanylbut-3-en-2-ol (PubChem CID 12697567) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 2-methyl-1-phenylsulfanylbut-3-en-2-ol.

Molecular Properties

Compound Name2-methyl-1-phenylsulfanylbut-3-en-2-ol
PubChem CID12697567
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name2-methyl-1-phenylsulfanylbut-3-en-2-ol
SMILESC=CC(C)(O)CSc1ccccc1
InChIInChI=1S/C11H14OS/c1-3-11(2,12)9-13-10-7-5-4-6-8-10/h3-8,12H,1,9H2,2H3
InChIKeyPOMGVSHXYIKNRR-UHFFFAOYSA-N
XLogP2.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-1-phenylsulfanylbut-3-en-2-ol 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

(Ethylthio)benzene
CID 12144
2-(Phenylthio)ethanol
CID 69685
Phenyl propyl sulfide
CID 13407
1-(Phenylthio)-2-propanol
CID 99788
Benzene, (butylthio)-
CID 136905
Prenylphenyl sulfide
CID 329234
3-Phenylthiopropan-2-one
CID 247129
((1-Methylethyl)thio)benzene
CID 76397
Isobutylthiobenzene
CID 83327
3-(Phenylsulfanyl)propan-1-ol
CID 5155841
trans-1-(Phenylthio)-2-butene
CID 5463155
[(2-Methylprop-2-en-1-yl)sulfanyl]benzene
CID 271504

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-phenylsulfanylbut-3-en-2-ol?
The IUPAC name of 2-methyl-1-phenylsulfanylbut-3-en-2-ol (CID 12697567) is 2-methyl-1-phenylsulfanylbut-3-en-2-ol.
What is the SMILES notation for 2-methyl-1-phenylsulfanylbut-3-en-2-ol?
The canonical SMILES for 2-methyl-1-phenylsulfanylbut-3-en-2-ol is C=CC(C)(O)CSc1ccccc1.
What is the InChIKey of 2-methyl-1-phenylsulfanylbut-3-en-2-ol?
The InChIKey is POMGVSHXYIKNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-3-11(2,12)9-13-10-7-5-4-6-8-10/h3-8,12H,1,9H2,2H3.
What are the key properties of 2-methyl-1-phenylsulfanylbut-3-en-2-ol?
2-methyl-1-phenylsulfanylbut-3-en-2-ol has a molecular weight of 194.30 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-phenylsulfanylbut-3-en-2-ol is sourced from PubChem (CID 12697567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).