N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide

C7H12ClNO3S — CID 41009565

IUPACN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide
SMILESCCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1Cl
InChIInChI=1S/C7H12ClNO3S/c1-2-7(10)9-6-4-13(11,12)3-5(6)8/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6+/m1/s1
InChIKeySEZGBYLTSMNHRC-RITPCOANSA-N
MW225.70 g/mol
LogP-0.08
Rot. Bonds2

About N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide

N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 41009565) has the molecular formula C7H12ClNO3S and a molecular weight of 225.70 g/mol. Its IUPAC name is N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide
PubChem CID41009565
Molecular FormulaC7H12ClNO3S
Molecular Weight225.70 g/mol
Exact Mass225.02
IUPAC NameN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide
SMILESCCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1Cl
InChIInChI=1S/C7H12ClNO3S/c1-2-7(10)9-6-4-13(11,12)3-5(6)8/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6+/m1/s1
InChIKeySEZGBYLTSMNHRC-RITPCOANSA-N
XLogP-0.08
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 5-0.08
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-(4-chloro-1,1-dioxothiolan-3-yl)-2-cyclobutylacetamide
CID 103164394
ethyl N-[(3R,4R)-1,1-dioxo-4-(propanoylamino)thiolan-3-yl]carbamate
CID 100825852
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide
CID 63872554
2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43091339
N-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide
CID 78910750
2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide
CID 130631308
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide
CID 115338863
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
CID 41111404
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide
CID 78910744
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(thian-4-yl)acetamide
CID 83135920
N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide
CID 78910767
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea
CID 3262753

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide (CID 41009565) is N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide is CCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1Cl.
What is the InChIKey of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is SEZGBYLTSMNHRC-RITPCOANSA-N. The full InChI is InChI=1S/C7H12ClNO3S/c1-2-7(10)9-6-4-13(11,12)3-5(6)8/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6+/m1/s1.
What are the key properties of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide?
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 225.70 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 41009565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).