N-(2-chloroethyl)-1,1-dioxo-N-propylthiolane-3-carboxamide

C10H18ClNO3S — CID 64906671

IUPACN-(2-chloroethyl)-1,1-dioxo-N-propylthiolane-3-carboxamide
SMILESCCCN(CCCl)C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18ClNO3S/c1-2-5-12(6-4-11)10(13)9-3-7-16(14,15)8-9/h9H,2-8H2,1H3
InChIKeyPAGGBGYHIFVBMT-UHFFFAOYSA-N
MW267.78 g/mol
LogP0.90
Rot. Bonds5

About N-(2-chloroethyl)-1,1-dioxo-N-propylthiolane-3-carboxamide

N-(2-chloroethyl)-1,1-dioxo-N-propylthiolane-3-carboxamide (PubChem CID 64906671) has the molecular formula C10H18ClNO3S and a molecular weight of 267.78 g/mol. Its IUPAC name is N-(2-chloroethyl)-1,1-dioxo-N-propylthiolane-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-1,1-dioxo-N-propylthiolane-3-carboxamide
PubChem CID64906671
Molecular FormulaC10H18ClNO3S
Molecular Weight267.78 g/mol
Exact Mass267.07
IUPAC NameN-(2-chloroethyl)-1,1-dioxo-N-propylthiolane-3-carboxamide
SMILESCCCN(CCCl)C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18ClNO3S/c1-2-5-12(6-4-11)10(13)9-3-7-16(14,15)8-9/h9H,2-8H2,1H3
InChIKeyPAGGBGYHIFVBMT-UHFFFAOYSA-N
XLogP0.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 50.90
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-(2-chloroethyl)-N-propylcyclohexanecarboxamide
CID 63393390
N-(2-chloroethyl)-N-cyclopentyl-1,1-dioxothiolane-3-carboxamide
CID 64906251
methyl 2-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952441
1,1-dioxo-N-piperidin-4-yl-N-propylthiolane-3-carboxamide;hydrochloride
CID 119826248
N-butyl-N-(2-chloroethyl)cyclobutanecarboxamide
CID 63391533
N-(3-aminopropyl)-N-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxamide
CID 64913179
methyl 3-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxyethyl)amino]propanoate
CID 78958859
N-(3-amino-2-methylpropyl)-N-ethyl-1,1-dioxothiolane-3-carboxamide
CID 64913364
N-(2-chloroethyl)-N-propyl-2,3-dihydro-1H-indene-2-carboxamide
CID 106894183
N-(2-chloroethyl)-5-methyl-N-propyloxolane-3-carboxamide
CID 114823097
N-(2-hydroxyethyl)-N-propylcyclopentanecarboxamide
CID 60670732
N-butyl-N-propylcyclopentanecarboxamide
CID 91693798

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-1,1-dioxo-N-propylthiolane-3-carboxamide?
The IUPAC name of N-(2-chloroethyl)-1,1-dioxo-N-propylthiolane-3-carboxamide (CID 64906671) is N-(2-chloroethyl)-1,1-dioxo-N-propylthiolane-3-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-1,1-dioxo-N-propylthiolane-3-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-1,1-dioxo-N-propylthiolane-3-carboxamide is CCCN(CCCl)C(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2-chloroethyl)-1,1-dioxo-N-propylthiolane-3-carboxamide?
The InChIKey is PAGGBGYHIFVBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO3S/c1-2-5-12(6-4-11)10(13)9-3-7-16(14,15)8-9/h9H,2-8H2,1H3.
What are the key properties of N-(2-chloroethyl)-1,1-dioxo-N-propylthiolane-3-carboxamide?
N-(2-chloroethyl)-1,1-dioxo-N-propylthiolane-3-carboxamide has a molecular weight of 267.78 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-1,1-dioxo-N-propylthiolane-3-carboxamide is sourced from PubChem (CID 64906671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).