3-(3-methoxy-5-methylphenyl)prop-2-ene-1-thiol

C11H14OS — CID 169455064

IUPAC3-(3-methoxy-5-methylphenyl)prop-2-ene-1-thiol
SMILESCOc1cc(C)cc(C=CCS)c1
InChIInChI=1S/C11H14OS/c1-9-6-10(4-3-5-13)8-11(7-9)12-2/h3-4,6-8,13H,5H2,1-2H3
InChIKeyOMKPCMPQAILPPU-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.95
Rot. Bonds3

About 3-(3-methoxy-5-methylphenyl)prop-2-ene-1-thiol

3-(3-methoxy-5-methylphenyl)prop-2-ene-1-thiol (PubChem CID 169455064) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 3-(3-methoxy-5-methylphenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(3-methoxy-5-methylphenyl)prop-2-ene-1-thiol
PubChem CID169455064
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name3-(3-methoxy-5-methylphenyl)prop-2-ene-1-thiol
SMILESCOc1cc(C)cc(C=CCS)c1
InChIInChI=1S/C11H14OS/c1-9-6-10(4-3-5-13)8-11(7-9)12-2/h3-4,6-8,13H,5H2,1-2H3
InChIKeyOMKPCMPQAILPPU-UHFFFAOYSA-N
XLogP2.95
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene
CID 170499055
1-methoxy-3-methyl-5-[(Z)-prop-1-enyl]benzene
CID 89073542
3-(3-fluoro-5-methylphenyl)prop-2-ene-1-thiol
CID 169454674
4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]phenol
CID 58288557
3-(3,5-dimethoxyphenyl)prop-2-en-1-ol
CID 71346140
3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol
CID 169456373
1-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 139077239
4-(3-chloro-5-methoxyphenyl)but-3-ene-1-thiol
CID 170478177
3-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol
CID 169455055
1,3-dimethoxy-5-methylbenzene;methane
CID 142906999
1-methoxy-3,5-dimethylbenzene;sulfane
CID 175727345
1,3-dimethoxy-5-[2-(4-methylphenyl)ethenyl]benzene
CID 58240360

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-5-methylphenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(3-methoxy-5-methylphenyl)prop-2-ene-1-thiol (CID 169455064) is 3-(3-methoxy-5-methylphenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(3-methoxy-5-methylphenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(3-methoxy-5-methylphenyl)prop-2-ene-1-thiol is COc1cc(C)cc(C=CCS)c1.
What is the InChIKey of 3-(3-methoxy-5-methylphenyl)prop-2-ene-1-thiol?
The InChIKey is OMKPCMPQAILPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-9-6-10(4-3-5-13)8-11(7-9)12-2/h3-4,6-8,13H,5H2,1-2H3.
What are the key properties of 3-(3-methoxy-5-methylphenyl)prop-2-ene-1-thiol?
3-(3-methoxy-5-methylphenyl)prop-2-ene-1-thiol has a molecular weight of 194.30 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-5-methylphenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169455064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).