methyl 3-cyano-4-methyl-2-sulfanylbenzoate

C10H9NO2S — CID 130779310

IUPACmethyl 3-cyano-4-methyl-2-sulfanylbenzoate
SMILESCOC(=O)c1ccc(C)c(C#N)c1S
InChIInChI=1S/C10H9NO2S/c1-6-3-4-7(10(12)13-2)9(14)8(6)5-11/h3-4,14H,1-2H3
InChIKeyPZGDBGAXCCRMEB-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.94
Rot. Bonds1

About methyl 3-cyano-4-methyl-2-sulfanylbenzoate

methyl 3-cyano-4-methyl-2-sulfanylbenzoate (PubChem CID 130779310) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is methyl 3-cyano-4-methyl-2-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-4-methyl-2-sulfanylbenzoate
PubChem CID130779310
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Namemethyl 3-cyano-4-methyl-2-sulfanylbenzoate
SMILESCOC(=O)c1ccc(C)c(C#N)c1S
InChIInChI=1S/C10H9NO2S/c1-6-3-4-7(10(12)13-2)9(14)8(6)5-11/h3-4,14H,1-2H3
InChIKeyPZGDBGAXCCRMEB-UHFFFAOYSA-N
XLogP1.94
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-cyano-2-cyclopropyl-4-methylbenzoate
CID 175864169
methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646354
methyl 2-cyano-5-fluoro-3-methylbenzoate
CID 131090914
methyl 4-cyano-3-ethyl-2-sulfanylbenzoate
CID 134613515
methyl 2-cyano-3-sulfanylpyridine-4-carboxylate
CID 131118162
methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate
CID 134646409
methyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate
CID 134649545
methyl 2-cyano-6-formyl-3-methylbenzoate
CID 131263077
methyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate
CID 131491506
methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate
CID 134647943
methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131525230
methyl 3-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134646941

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-methyl-2-sulfanylbenzoate?
The IUPAC name of methyl 3-cyano-4-methyl-2-sulfanylbenzoate (CID 130779310) is methyl 3-cyano-4-methyl-2-sulfanylbenzoate.
What is the SMILES notation for methyl 3-cyano-4-methyl-2-sulfanylbenzoate?
The canonical SMILES for methyl 3-cyano-4-methyl-2-sulfanylbenzoate is COC(=O)c1ccc(C)c(C#N)c1S.
What is the InChIKey of methyl 3-cyano-4-methyl-2-sulfanylbenzoate?
The InChIKey is PZGDBGAXCCRMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-6-3-4-7(10(12)13-2)9(14)8(6)5-11/h3-4,14H,1-2H3.
What are the key properties of methyl 3-cyano-4-methyl-2-sulfanylbenzoate?
methyl 3-cyano-4-methyl-2-sulfanylbenzoate has a molecular weight of 207.25 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-methyl-2-sulfanylbenzoate is sourced from PubChem (CID 130779310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).