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

C11H10ClNO2S — CID 2769118

IUPAC4-chloro-N-(2-oxothiolan-3-yl)benzamide
SMILESO=C(NC1CCSC1=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO2S/c12-8-3-1-7(2-4-8)10(14)13-9-5-6-16-11(9)15/h1-4,9H,5-6H2,(H,13,14)
InChIKeyFEYWQJPSSZZVEF-UHFFFAOYSA-N
MW255.73 g/mol
LogP2.10
Rot. Bonds2

About 4-chloro-N-(2-oxothiolan-3-yl)benzamide

4-chloro-N-(2-oxothiolan-3-yl)benzamide (PubChem CID 2769118) has the molecular formula C11H10ClNO2S and a molecular weight of 255.73 g/mol. Its IUPAC name is 4-chloro-N-(2-oxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(2-oxothiolan-3-yl)benzamide
PubChem CID2769118
Molecular FormulaC11H10ClNO2S
Molecular Weight255.73 g/mol
Exact Mass255.01
IUPAC Name4-chloro-N-(2-oxothiolan-3-yl)benzamide
SMILESO=C(NC1CCSC1=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO2S/c12-8-3-1-7(2-4-8)10(14)13-9-5-6-16-11(9)15/h1-4,9H,5-6H2,(H,13,14)
InChIKeyFEYWQJPSSZZVEF-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-oxothiolan-3-yl)benzamide?
The IUPAC name of 4-chloro-N-(2-oxothiolan-3-yl)benzamide (CID 2769118) is 4-chloro-N-(2-oxothiolan-3-yl)benzamide.
What is the SMILES notation for 4-chloro-N-(2-oxothiolan-3-yl)benzamide?
The canonical SMILES for 4-chloro-N-(2-oxothiolan-3-yl)benzamide is O=C(NC1CCSC1=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2-oxothiolan-3-yl)benzamide?
The InChIKey is FEYWQJPSSZZVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2S/c12-8-3-1-7(2-4-8)10(14)13-9-5-6-16-11(9)15/h1-4,9H,5-6H2,(H,13,14).
What are the key properties of 4-chloro-N-(2-oxothiolan-3-yl)benzamide?
4-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 4-chloro-N-(2-oxothiolan-3-yl)benzamide is sourced from PubChem (CID 2769118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).