3-(2,3-dimethoxyphenyl)prop-2-ene-1-thiol

C11H14O2S — CID 169456447

IUPAC3-(2,3-dimethoxyphenyl)prop-2-ene-1-thiol
SMILESCOc1cccc(C=CCS)c1OC
InChIInChI=1S/C11H14O2S/c1-12-10-7-3-5-9(6-4-8-14)11(10)13-2/h3-7,14H,8H2,1-2H3
InChIKeyUXNQURRTRPAFMM-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.65
Rot. Bonds4

About 3-(2,3-dimethoxyphenyl)prop-2-ene-1-thiol

3-(2,3-dimethoxyphenyl)prop-2-ene-1-thiol (PubChem CID 169456447) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)prop-2-ene-1-thiol
PubChem CID169456447
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name3-(2,3-dimethoxyphenyl)prop-2-ene-1-thiol
SMILESCOc1cccc(C=CCS)c1OC
InChIInChI=1S/C11H14O2S/c1-12-10-7-3-5-9(6-4-8-14)11(10)13-2/h3-7,14H,8H2,1-2H3
InChIKeyUXNQURRTRPAFMM-UHFFFAOYSA-N
XLogP2.65
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dimethoxyphenyl)prop-2-en-1-ol
CID 67913122
3-(3-fluoro-2-methoxyphenyl)prop-2-ene-1-thiol
CID 169455021
3-(2,3-dimethoxyphenyl)-N-ethylprop-2-en-1-amine
CID 79346794
1-[(E)-2-(4-chlorophenyl)ethenyl]-2,3-dimethoxybenzene
CID 138660638
(E)-3-(2-methoxyphenyl)prop-2-en-1-ol
CID 11400969
4-[2-(2,3-dimethoxyphenyl)ethenyl]-N,N-bis[4-[2-(2,3-dimethoxyphenyl)ethenyl]phenyl]aniline
CID 134974449
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666
(E)-3-(2-cyclobutyloxy-3-methoxyphenyl)prop-2-en-1-amine
CID 117338371
(2R,3S,4R,5S)-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5-ethyloxolane-3,4-diol
CID 56648094
3-[2-(difluoromethoxy)phenyl]prop-2-ene-1-thiol
CID 169455478
3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol
CID 169455467
(E)-3-[3-methoxy-2-(thietan-3-yloxy)phenyl]prop-2-en-1-amine
CID 117381934

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(2,3-dimethoxyphenyl)prop-2-ene-1-thiol (CID 169456447) is 3-(2,3-dimethoxyphenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)prop-2-ene-1-thiol is COc1cccc(C=CCS)c1OC.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)prop-2-ene-1-thiol?
The InChIKey is UXNQURRTRPAFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-12-10-7-3-5-9(6-4-8-14)11(10)13-2/h3-7,14H,8H2,1-2H3.
What are the key properties of 3-(2,3-dimethoxyphenyl)prop-2-ene-1-thiol?
3-(2,3-dimethoxyphenyl)prop-2-ene-1-thiol has a molecular weight of 210.30 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169456447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).