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

C8H14ClNO3S — CID 3161033

IUPAC2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H14ClNO3S/c1-2-10(8(11)5-9)7-3-4-14(12,13)6-7/h7H,2-6H2,1H3
InChIKeyKHPZISZMSODHDH-UHFFFAOYSA-N
MW239.72 g/mol
LogP0.26
Rot. Bonds3

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

2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 3161033) has the molecular formula C8H14ClNO3S and a molecular weight of 239.72 g/mol. Its IUPAC name is 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID3161033
Molecular FormulaC8H14ClNO3S
Molecular Weight239.72 g/mol
Exact Mass239.04
IUPAC Name2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H14ClNO3S/c1-2-10(8(11)5-9)7-3-4-14(12,13)6-7/h7H,2-6H2,1H3
InChIKeyKHPZISZMSODHDH-UHFFFAOYSA-N
XLogP0.26
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.72
LogP ≤ 50.26
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-ethylacetamide?
The IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 3161033) is 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CCl)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is KHPZISZMSODHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO3S/c1-2-10(8(11)5-9)7-3-4-14(12,13)6-7/h7H,2-6H2,1H3.
What are the key properties of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 239.72 g/mol, XLogP of 0.26, 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-ethylacetamide is sourced from PubChem (CID 3161033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).