2-chloro-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide

C12H14ClNO3S — CID 2772172

IUPAC2-chloro-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
SMILESO=C(CCl)N(c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClNO3S/c13-8-12(15)14(10-4-2-1-3-5-10)11-6-7-18(16,17)9-11/h1-5,11H,6-9H2
InChIKeyKDRMKEHJVHITKA-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.45
Rot. Bonds3

About 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide

2-chloro-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide (PubChem CID 2772172) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide.

Molecular Properties

Compound Name2-chloro-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
PubChem CID2772172
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name2-chloro-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
SMILESO=C(CCl)N(c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClNO3S/c13-8-12(15)14(10-4-2-1-3-5-10)11-6-7-18(16,17)9-11/h1-5,11H,6-9H2
InChIKeyKDRMKEHJVHITKA-UHFFFAOYSA-N
XLogP1.45
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide?
The IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide (CID 2772172) is 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide.
What is the SMILES notation for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide?
The canonical SMILES for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide is O=C(CCl)N(c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide?
The InChIKey is KDRMKEHJVHITKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c13-8-12(15)14(10-4-2-1-3-5-10)11-6-7-18(16,17)9-11/h1-5,11H,6-9H2.
What are the key properties of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide?
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide has a molecular weight of 287.77 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide is sourced from PubChem (CID 2772172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).