methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate

C12H13NO2S — CID 55026326

IUPACmethyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(C#N)cc1C
InChIInChI=1S/C12H13NO2S/c1-9-7-10(8-13)3-4-11(9)16-6-5-12(14)15-2/h3-4,7H,5-6H2,1-2H3
InChIKeyVOPRWSNUBIBODH-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.52
Rot. Bonds4

About methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate

methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate (PubChem CID 55026326) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate
PubChem CID55026326
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Namemethyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(C#N)cc1C
InChIInChI=1S/C12H13NO2S/c1-9-7-10(8-13)3-4-11(9)16-6-5-12(14)15-2/h3-4,7H,5-6H2,1-2H3
InChIKeyVOPRWSNUBIBODH-UHFFFAOYSA-N
XLogP2.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-cyanophenyl)sulfanylpropanoate
CID 102818427
2-(4-cyano-2-methylphenyl)sulfanylacetic acid
CID 60930017
4-(cyanomethylsulfanyl)-3-methylbenzonitrile
CID 146647194
methyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate
CID 114884199
methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 65454282
methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate
CID 67072629
methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate
CID 54377298
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
methyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate
CID 18933525
methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate
CID 114482426
methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate
CID 43617799
methyl 3-(4-cyanoanilino)propanoate
CID 43243076

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate (CID 55026326) is methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate is COC(=O)CCSc1ccc(C#N)cc1C.
What is the InChIKey of methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate?
The InChIKey is VOPRWSNUBIBODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-9-7-10(8-13)3-4-11(9)16-6-5-12(14)15-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate?
methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate has a molecular weight of 235.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 55026326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).