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

C11H10ClNO2S — CID 2769116

IUPAC3-chloro-N-(2-oxothiolan-3-yl)benzamide
SMILESO=C(NC1CCSC1=O)c1cccc(Cl)c1
InChIInChI=1S/C11H10ClNO2S/c12-8-3-1-2-7(6-8)10(14)13-9-4-5-16-11(9)15/h1-3,6,9H,4-5H2,(H,13,14)
InChIKeyKHBVEGRQSBKHQT-UHFFFAOYSA-N
MW255.73 g/mol
LogP2.10
Rot. Bonds2

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

3-chloro-N-(2-oxothiolan-3-yl)benzamide (PubChem CID 2769116) has the molecular formula C11H10ClNO2S and a molecular weight of 255.73 g/mol. Its IUPAC name is 3-chloro-N-(2-oxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(2-oxothiolan-3-yl)benzamide
PubChem CID2769116
Molecular FormulaC11H10ClNO2S
Molecular Weight255.73 g/mol
Exact Mass255.01
IUPAC Name3-chloro-N-(2-oxothiolan-3-yl)benzamide
SMILESO=C(NC1CCSC1=O)c1cccc(Cl)c1
InChIInChI=1S/C11H10ClNO2S/c12-8-3-1-2-7(6-8)10(14)13-9-4-5-16-11(9)15/h1-3,6,9H,4-5H2,(H,13,14)
InChIKeyKHBVEGRQSBKHQT-UHFFFAOYSA-N
XLogP2.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-N-(2-oxothiolan-3-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-oxothiolan-3-yl)benzamide?
The IUPAC name of 3-chloro-N-(2-oxothiolan-3-yl)benzamide (CID 2769116) is 3-chloro-N-(2-oxothiolan-3-yl)benzamide.
What is the SMILES notation for 3-chloro-N-(2-oxothiolan-3-yl)benzamide?
The canonical SMILES for 3-chloro-N-(2-oxothiolan-3-yl)benzamide is O=C(NC1CCSC1=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-oxothiolan-3-yl)benzamide?
The InChIKey is KHBVEGRQSBKHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2S/c12-8-3-1-2-7(6-8)10(14)13-9-4-5-16-11(9)15/h1-3,6,9H,4-5H2,(H,13,14).
What are the key properties of 3-chloro-N-(2-oxothiolan-3-yl)benzamide?
3-chloro-N-(2-oxothiolan-3-yl)benzamide has a molecular weight of 255.73 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-oxothiolan-3-yl)benzamide is sourced from PubChem (CID 2769116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).