methyl 3-(4-sulfanylbut-1-enyl)benzoate

C12H14O2S — CID 170478585

IUPACmethyl 3-(4-sulfanylbut-1-enyl)benzoate
SMILESCOC(=O)c1cccc(C=CCCS)c1
InChIInChI=1S/C12H14O2S/c1-14-12(13)11-7-4-6-10(9-11)5-2-3-8-15/h2,4-7,9,15H,3,8H2,1H3
InChIKeyQESXXOMFDYPHOH-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.81
Rot. Bonds4

About methyl 3-(4-sulfanylbut-1-enyl)benzoate

methyl 3-(4-sulfanylbut-1-enyl)benzoate (PubChem CID 170478585) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is methyl 3-(4-sulfanylbut-1-enyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-sulfanylbut-1-enyl)benzoate
PubChem CID170478585
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Namemethyl 3-(4-sulfanylbut-1-enyl)benzoate
SMILESCOC(=O)c1cccc(C=CCCS)c1
InChIInChI=1S/C12H14O2S/c1-14-12(13)11-7-4-6-10(9-11)5-2-3-8-15/h2,4-7,9,15H,3,8H2,1H3
InChIKeyQESXXOMFDYPHOH-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.81
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

ethyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478856
methyl 3-(4-aminobut-1-enyl)benzoate
CID 170487184
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980
methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate
CID 170478847
methyl 3-(2-methoxyethenyl)benzoate
CID 67019210
methyl 3-[(E)-3-phenylmethoxyprop-1-enyl]benzoate
CID 125468649
methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 171809039
methyl 3-[(Z)-2-pyridin-4-ylethenyl]benzoate
CID 155479516
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
methyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate
CID 135203906
methyl 3-[(E)-2-(furan-3-yl)ethenyl]benzoate
CID 102437216
tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate
CID 170501800

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-sulfanylbut-1-enyl)benzoate?
The IUPAC name of methyl 3-(4-sulfanylbut-1-enyl)benzoate (CID 170478585) is methyl 3-(4-sulfanylbut-1-enyl)benzoate.
What is the SMILES notation for methyl 3-(4-sulfanylbut-1-enyl)benzoate?
The canonical SMILES for methyl 3-(4-sulfanylbut-1-enyl)benzoate is COC(=O)c1cccc(C=CCCS)c1.
What is the InChIKey of methyl 3-(4-sulfanylbut-1-enyl)benzoate?
The InChIKey is QESXXOMFDYPHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-14-12(13)11-7-4-6-10(9-11)5-2-3-8-15/h2,4-7,9,15H,3,8H2,1H3.
What are the key properties of methyl 3-(4-sulfanylbut-1-enyl)benzoate?
methyl 3-(4-sulfanylbut-1-enyl)benzoate has a molecular weight of 222.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-sulfanylbut-1-enyl)benzoate is sourced from PubChem (CID 170478585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).