3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide

C8H14ClNO3S — CID 43697281

IUPAC3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
SMILESCC1(NC(=O)CCCl)CCS(=O)(=O)C1
InChIInChI=1S/C8H14ClNO3S/c1-8(10-7(11)2-4-9)3-5-14(12,13)6-8/h2-6H2,1H3,(H,10,11)
InChIKeyIODAYBUYPAYWTK-UHFFFAOYSA-N
MW239.72 g/mol
LogP0.31
Rot. Bonds3

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

3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide (PubChem CID 43697281) has the molecular formula C8H14ClNO3S and a molecular weight of 239.72 g/mol. Its IUPAC name is 3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
PubChem CID43697281
Molecular FormulaC8H14ClNO3S
Molecular Weight239.72 g/mol
Exact Mass239.04
IUPAC Name3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
SMILESCC1(NC(=O)CCCl)CCS(=O)(=O)C1
InChIInChI=1S/C8H14ClNO3S/c1-8(10-7(11)2-4-9)3-5-14(12,13)6-8/h2-6H2,1H3,(H,10,11)
InChIKeyIODAYBUYPAYWTK-UHFFFAOYSA-N
XLogP0.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.72
LogP ≤ 50.31
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

5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)pentanamide
CID 43697288
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60940763
5-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)hexanamide
CID 82848148
3,3,3-trifluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 146124342
2-(1-aminocyclopentyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 64685407
3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 62727568
2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43237327
N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide
CID 78789298
1-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxamide
CID 65464423
2-(3-hydroxypropylsulfanyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 66128070
4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid
CID 125153020

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide (CID 43697281) is 3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide is CC1(NC(=O)CCCl)CCS(=O)(=O)C1.
What is the InChIKey of 3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is IODAYBUYPAYWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO3S/c1-8(10-7(11)2-4-9)3-5-14(12,13)6-8/h2-6H2,1H3,(H,10,11).
What are the key properties of 3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide?
3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 239.72 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 43697281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).