2-methyl-N-(2-oxothiolan-3-yl)benzamide

C12H13NO2S — CID 2769113

IUPAC2-methyl-N-(2-oxothiolan-3-yl)benzamide
SMILESCc1ccccc1C(=O)NC1CCSC1=O
InChIInChI=1S/C12H13NO2S/c1-8-4-2-3-5-9(8)11(14)13-10-6-7-16-12(10)15/h2-5,10H,6-7H2,1H3,(H,13,14)
InChIKeyUQDIGEWIYNBXCL-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.76
Rot. Bonds2

About 2-methyl-N-(2-oxothiolan-3-yl)benzamide

2-methyl-N-(2-oxothiolan-3-yl)benzamide (PubChem CID 2769113) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-methyl-N-(2-oxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name2-methyl-N-(2-oxothiolan-3-yl)benzamide
PubChem CID2769113
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2-methyl-N-(2-oxothiolan-3-yl)benzamide
SMILESCc1ccccc1C(=O)NC1CCSC1=O
InChIInChI=1S/C12H13NO2S/c1-8-4-2-3-5-9(8)11(14)13-10-6-7-16-12(10)15/h2-5,10H,6-7H2,1H3,(H,13,14)
InChIKeyUQDIGEWIYNBXCL-UHFFFAOYSA-N
XLogP1.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-oxothiolan-3-yl)benzamide?
The IUPAC name of 2-methyl-N-(2-oxothiolan-3-yl)benzamide (CID 2769113) is 2-methyl-N-(2-oxothiolan-3-yl)benzamide.
What is the SMILES notation for 2-methyl-N-(2-oxothiolan-3-yl)benzamide?
The canonical SMILES for 2-methyl-N-(2-oxothiolan-3-yl)benzamide is Cc1ccccc1C(=O)NC1CCSC1=O.
What is the InChIKey of 2-methyl-N-(2-oxothiolan-3-yl)benzamide?
The InChIKey is UQDIGEWIYNBXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-8-4-2-3-5-9(8)11(14)13-10-6-7-16-12(10)15/h2-5,10H,6-7H2,1H3,(H,13,14).
What are the key properties of 2-methyl-N-(2-oxothiolan-3-yl)benzamide?
2-methyl-N-(2-oxothiolan-3-yl)benzamide has a molecular weight of 235.31 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-oxothiolan-3-yl)benzamide is sourced from PubChem (CID 2769113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).