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

C9H16ClNO3S — CID 3813491

IUPAC2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
SMILESCCCN(C(=O)CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16ClNO3S/c1-2-4-11(9(12)6-10)8-3-5-15(13,14)7-8/h8H,2-7H2,1H3
InChIKeyVLMQHOJWRWMEDK-UHFFFAOYSA-N
MW253.75 g/mol
LogP0.65
Rot. Bonds4

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

2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide (PubChem CID 3813491) has the molecular formula C9H16ClNO3S and a molecular weight of 253.75 g/mol. Its IUPAC name is 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
PubChem CID3813491
Molecular FormulaC9H16ClNO3S
Molecular Weight253.75 g/mol
Exact Mass253.05
IUPAC Name2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
SMILESCCCN(C(=O)CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16ClNO3S/c1-2-4-11(9(12)6-10)8-3-5-15(13,14)7-8/h8H,2-7H2,1H3
InChIKeyVLMQHOJWRWMEDK-UHFFFAOYSA-N
XLogP0.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
N-[(3S)-1,1-dioxothiolan-3-yl]-2-methoxy-N-propylacetamide
CID 95586858
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-propylpropanamide
CID 86977043
4-amino-N-(1,1-dioxothiolan-3-yl)-N-propylpentanamide;hydrochloride
CID 120559052
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)propanamide
CID 60743082
N-(1,1-dioxothiolan-3-yl)-2-(dipropylamino)-N-ethylacetamide
CID 109003505
2-[(1S)-cyclopent-2-en-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 52556128
N-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-2-pyrimidin-2-ylsulfanylacetamide
CID 9291786
N-(1,1-dioxothiolan-3-yl)-2-[4-(2-methylpropyl)phenyl]-N-propylacetamide
CID 55395330
N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide
CID 78789041
5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60662219
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride
CID 119682488

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide (CID 3813491) is 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide.
What is the SMILES notation for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The canonical SMILES for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide is CCCN(C(=O)CCl)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The InChIKey is VLMQHOJWRWMEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3S/c1-2-4-11(9(12)6-10)8-3-5-15(13,14)7-8/h8H,2-7H2,1H3.
What are the key properties of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide has a molecular weight of 253.75 g/mol, XLogP of 0.65, 4 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-propylacetamide is sourced from PubChem (CID 3813491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).