3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol

C12H16OS — CID 169455467

IUPAC3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol
SMILESCOc1cc(C)c(C=CCS)cc1C
InChIInChI=1S/C12H16OS/c1-9-8-12(13-3)10(2)7-11(9)5-4-6-14/h4-5,7-8,14H,6H2,1-3H3
InChIKeyJFWVFQFMSJLYGN-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.26
Rot. Bonds3

About 3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol

3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol (PubChem CID 169455467) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol
PubChem CID169455467
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol
SMILESCOc1cc(C)c(C=CCS)cc1C
InChIInChI=1S/C12H16OS/c1-9-8-12(13-3)10(2)7-11(9)5-4-6-14/h4-5,7-8,14H,6H2,1-3H3
InChIKeyJFWVFQFMSJLYGN-UHFFFAOYSA-N
XLogP3.26
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.26
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-2,5-dimethylphenyl)but-3-ene-1-thiol
CID 170478636
(E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine
CID 82077157
3-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol
CID 169455055
(E)-3-(2,5-dimethoxy-4-methylphenyl)prop-2-en-1-ol
CID 10512550
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol
CID 169455146
4-bromo-2-methoxy-6-(3-sulfanylprop-1-enyl)phenol
CID 169456438
3-(2,3-dimethoxyphenyl)prop-2-ene-1-thiol
CID 169456447
1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene
CID 58038590
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
N-tert-butyl-1-(4-methoxy-2,5-dimethylphenyl)methanimine
CID 71182661

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol (CID 169455467) is 3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol is COc1cc(C)c(C=CCS)cc1C.
What is the InChIKey of 3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol?
The InChIKey is JFWVFQFMSJLYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-9-8-12(13-3)10(2)7-11(9)5-4-6-14/h4-5,7-8,14H,6H2,1-3H3.
What are the key properties of 3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol?
3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol has a molecular weight of 208.33 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169455467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).