3-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol

C11H14OS — CID 169455055

IUPAC3-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol
SMILESCOc1ccc(C=CCS)cc1C
InChIInChI=1S/C11H14OS/c1-9-8-10(4-3-7-13)5-6-11(9)12-2/h3-6,8,13H,7H2,1-2H3
InChIKeyUDKFLKKHHGWOGB-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.95
Rot. Bonds3

About 3-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol

3-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol (PubChem CID 169455055) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 3-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol
PubChem CID169455055
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name3-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol
SMILESCOc1ccc(C=CCS)cc1C
InChIInChI=1S/C11H14OS/c1-9-8-10(4-3-7-13)5-6-11(9)12-2/h3-6,8,13H,7H2,1-2H3
InChIKeyUDKFLKKHHGWOGB-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

4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol
CID 170478221
(E)-3-(4-methoxy-3-methylphenyl)prop-2-en-1-ol
CID 59912945
3-(4-bromo-3-methoxyphenyl)prop-2-ene-1-thiol
CID 169456250
4-(4-methoxy-3-methylphenyl)-N-methylbut-3-en-1-amine
CID 170495663
3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol
CID 169455467
3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol
CID 169456373
tert-butyl N-[3-(4-methoxy-3-methylphenyl)prop-2-enyl]carbamate
CID 169467402
(E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal
CID 161195090
[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-(4-methoxy-3-methylphenyl)ethenyl]phenyl]methanol
CID 58173633
3-(4-methoxy-3-methylphenyl)-2-methylprop-2-enal
CID 79331206
4-(4-chlorobut-1-enyl)-2-methoxy-1-methylbenzene
CID 170499056
1,2-dimethoxy-4-[(E)-pent-1-enyl]benzene
CID 12892889

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol (CID 169455055) is 3-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol is COc1ccc(C=CCS)cc1C.
What is the InChIKey of 3-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol?
The InChIKey is UDKFLKKHHGWOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-9-8-10(4-3-7-13)5-6-11(9)12-2/h3-6,8,13H,7H2,1-2H3.
What are the key properties of 3-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol?
3-(4-methoxy-3-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-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169455055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).