methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate

C13H15NO3S — CID 141349895

IUPACmethyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(C(=O)NS)c(C)cc1C1CC1
InChIInChI=1S/C13H15NO3S/c1-7-5-10(8-3-4-8)11(13(16)17-2)6-9(7)12(15)14-18/h5-6,8,18H,3-4H2,1-2H3,(H,14,15)
InChIKeyGPEOTBYFLNETLU-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.23
Rot. Bonds3

About methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate

methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate (PubChem CID 141349895) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate
PubChem CID141349895
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Namemethyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(C(=O)NS)c(C)cc1C1CC1
InChIInChI=1S/C13H15NO3S/c1-7-5-10(8-3-4-8)11(13(16)17-2)6-9(7)12(15)14-18/h5-6,8,18H,3-4H2,1-2H3,(H,14,15)
InChIKeyGPEOTBYFLNETLU-UHFFFAOYSA-N
XLogP2.23
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane
CID 158147651
iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate
CID 167589294
dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate
CID 13411242
methyl 6-cyclopropyl-4-methylpyridine-3-carboxylate
CID 172915603
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
methyl 4-(4-methoxycyclohexyl)-2-methylbenzoate
CID 67159282
methyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate
CID 126514802
5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate
CID 158921355
methyl 5-chloro-2-piperidin-4-ylbenzoate
CID 59662176
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 4-cycloheptyl-2-methylbenzoate
CID 135331828
methyl 4-cyclopropyl-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-2-methylbenzoate
CID 123333353

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate?
The IUPAC name of methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate (CID 141349895) is methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate.
What is the SMILES notation for methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate?
The canonical SMILES for methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate is COC(=O)c1cc(C(=O)NS)c(C)cc1C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate?
The InChIKey is GPEOTBYFLNETLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-7-5-10(8-3-4-8)11(13(16)17-2)6-9(7)12(15)14-18/h5-6,8,18H,3-4H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate?
methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate has a molecular weight of 265.33 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate is sourced from PubChem (CID 141349895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).