2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide

C7H11Cl2NO3S — CID 130631308

IUPAC2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide
SMILESCC(Cl)C(=O)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C7H11Cl2NO3S/c1-4(8)7(11)10-6-3-14(12,13)2-5(6)9/h4-6H,2-3H2,1H3,(H,10,11)
InChIKeyLMLJVMYSRSNAMK-UHFFFAOYSA-N
MW260.14 g/mol
LogP0.13
Rot. Bonds2

About 2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide

2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide (PubChem CID 130631308) has the molecular formula C7H11Cl2NO3S and a molecular weight of 260.14 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide
PubChem CID130631308
Molecular FormulaC7H11Cl2NO3S
Molecular Weight260.14 g/mol
Exact Mass258.98
IUPAC Name2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide
SMILESCC(Cl)C(=O)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C7H11Cl2NO3S/c1-4(8)7(11)10-6-3-14(12,13)2-5(6)9/h4-6H,2-3H2,1H3,(H,10,11)
InChIKeyLMLJVMYSRSNAMK-UHFFFAOYSA-N
XLogP0.13
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.14
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide
CID 41009565
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea
CID 3262753
N-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide
CID 78910750
2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43091339
N-(4-chloro-1,1-dioxothiolan-3-yl)propane-2-sulfonamide
CID 115339009
N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide
CID 113290261
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-cyclobutylacetamide
CID 103164394
2-(methanesulfonamido)-3-methyl-N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]butanamide
CID 136582109
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide
CID 113290267
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 8786852
N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide
CID 78910767
1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea
CID 129375199

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide (CID 130631308) is 2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide is CC(Cl)C(=O)NC1CS(=O)(=O)CC1Cl.
What is the InChIKey of 2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is LMLJVMYSRSNAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl2NO3S/c1-4(8)7(11)10-6-3-14(12,13)2-5(6)9/h4-6H,2-3H2,1H3,(H,10,11).
What are the key properties of 2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide?
2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 260.14 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 130631308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).