methyl 2-benzamidosulfanylbenzoate

C15H13NO3S — CID 11778802

IUPACmethyl 2-benzamidosulfanylbenzoate
SMILESCOC(=O)c1ccccc1SNC(=O)c1ccccc1
InChIInChI=1S/C15H13NO3S/c1-19-15(18)12-9-5-6-10-13(12)20-16-14(17)11-7-3-2-4-8-11/h2-10H,1H3,(H,16,17)
InChIKeyKYPSDIUMCOPSOB-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.91
Rot. Bonds4

About methyl 2-benzamidosulfanylbenzoate

methyl 2-benzamidosulfanylbenzoate (PubChem CID 11778802) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 2-benzamidosulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-benzamidosulfanylbenzoate
PubChem CID11778802
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Namemethyl 2-benzamidosulfanylbenzoate
SMILESCOC(=O)c1ccccc1SNC(=O)c1ccccc1
InChIInChI=1S/C15H13NO3S/c1-19-15(18)12-9-5-6-10-13(12)20-16-14(17)11-7-3-2-4-8-11/h2-10H,1H3,(H,16,17)
InChIKeyKYPSDIUMCOPSOB-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methylanilino)sulfanylbenzoate
CID 10038955
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
methyl 2-(2-methylpropanoylsulfanyl)benzoate
CID 101020581
methyl 2-(dimethylcarbamoylsulfanyl)benzoate
CID 21014334
methyl 2-(2-formylphenyl)sulfanylbenzoate
CID 139661382
methyl 2-(ethyldisulfanyl)benzoate
CID 86221327
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 2-(diethylaminosulfanyl)benzoate
CID 101151358
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzamidosulfanylbenzoate?
The IUPAC name of methyl 2-benzamidosulfanylbenzoate (CID 11778802) is methyl 2-benzamidosulfanylbenzoate.
What is the SMILES notation for methyl 2-benzamidosulfanylbenzoate?
The canonical SMILES for methyl 2-benzamidosulfanylbenzoate is COC(=O)c1ccccc1SNC(=O)c1ccccc1.
What is the InChIKey of methyl 2-benzamidosulfanylbenzoate?
The InChIKey is KYPSDIUMCOPSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-19-15(18)12-9-5-6-10-13(12)20-16-14(17)11-7-3-2-4-8-11/h2-10H,1H3,(H,16,17).
What are the key properties of methyl 2-benzamidosulfanylbenzoate?
methyl 2-benzamidosulfanylbenzoate has a molecular weight of 287.34 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzamidosulfanylbenzoate is sourced from PubChem (CID 11778802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).