2-[(3-methylphenyl)sulfanylmethyl]prop-2-ene-1-thiol

C11H14S2 — CID 103074199

IUPAC2-[(3-methylphenyl)sulfanylmethyl]prop-2-ene-1-thiol
SMILESC=C(CS)CSc1cccc(C)c1
InChIInChI=1S/C11H14S2/c1-9-4-3-5-11(6-9)13-8-10(2)7-12/h3-6,12H,2,7-8H2,1H3
InChIKeyQKJWJPNCKUZAMI-UHFFFAOYSA-N
MW210.37 g/mol
LogP3.57
Rot. Bonds4

About 2-[(3-methylphenyl)sulfanylmethyl]prop-2-ene-1-thiol

2-[(3-methylphenyl)sulfanylmethyl]prop-2-ene-1-thiol (PubChem CID 103074199) has the molecular formula C11H14S2 and a molecular weight of 210.37 g/mol. Its IUPAC name is 2-[(3-methylphenyl)sulfanylmethyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(3-methylphenyl)sulfanylmethyl]prop-2-ene-1-thiol
PubChem CID103074199
Molecular FormulaC11H14S2
Molecular Weight210.37 g/mol
Exact Mass210.05
IUPAC Name2-[(3-methylphenyl)sulfanylmethyl]prop-2-ene-1-thiol
SMILESC=C(CS)CSc1cccc(C)c1
InChIInChI=1S/C11H14S2/c1-9-4-3-5-11(6-9)13-8-10(2)7-12/h3-6,12H,2,7-8H2,1H3
InChIKeyQKJWJPNCKUZAMI-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3-methylphenyl)sulfanylmethyl]prop-2-ene-1-thiol 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

1-(3-methylphenyl)sulfanylpent-4-en-2-one
CID 66086575
1-(3-methylphenyl)sulfanylundecan-2-one
CID 66088123
9-(3-methylphenyl)sulfanylnonane-1-thiol
CID 105344760
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
CID 79327094
1-(3-methylphenyl)sulfanylpropan-2-ol
CID 61244165
2-[(3-methylphenoxy)methyl]prop-2-ene-1-thiol
CID 103073629
1-(4-bromophenyl)-2-(3-methylphenyl)sulfanylethanone
CID 63406773
1-(3-methylphenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-one
CID 66087741
2-(3-methylphenyl)sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 63406815
N,N-diethyl-2-(3-methylphenyl)sulfanylethanimidamide
CID 66087420
1-[3-(2-methylidenebutylsulfanyl)phenyl]ethanol
CID 66038314
1-(2,2-difluoroethylsulfanyl)-3-methylbenzene
CID 130741881

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)sulfanylmethyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(3-methylphenyl)sulfanylmethyl]prop-2-ene-1-thiol (CID 103074199) is 2-[(3-methylphenyl)sulfanylmethyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(3-methylphenyl)sulfanylmethyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(3-methylphenyl)sulfanylmethyl]prop-2-ene-1-thiol is C=C(CS)CSc1cccc(C)c1.
What is the InChIKey of 2-[(3-methylphenyl)sulfanylmethyl]prop-2-ene-1-thiol?
The InChIKey is QKJWJPNCKUZAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S2/c1-9-4-3-5-11(6-9)13-8-10(2)7-12/h3-6,12H,2,7-8H2,1H3.
What are the key properties of 2-[(3-methylphenyl)sulfanylmethyl]prop-2-ene-1-thiol?
2-[(3-methylphenyl)sulfanylmethyl]prop-2-ene-1-thiol has a molecular weight of 210.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)sulfanylmethyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103074199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).