N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide

C13H17NO3S2 — CID 51073754

IUPACN-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO3S2/c15-13(14-11-7-9-19(16,17)10-11)6-8-18-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,14,15)
InChIKeyMOEWUYDEECTTIF-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.47
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide

N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide (PubChem CID 51073754) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide
PubChem CID51073754
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO3S2/c15-13(14-11-7-9-19(16,17)10-11)6-8-18-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,14,15)
InChIKeyMOEWUYDEECTTIF-UHFFFAOYSA-N
XLogP1.47
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843532
3-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 47366394
N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 47012967
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide
CID 109020241
2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4026635
2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111766713
3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 51726457
6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid
CID 43529555
3-amino-N-(1,1-dioxothiolan-3-yl)propanamide;hydrochloride
CID 42943455
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749912
3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113118228

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide (CID 51073754) is N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide is O=C(CCSc1ccccc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide?
The InChIKey is MOEWUYDEECTTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c15-13(14-11-7-9-19(16,17)10-11)6-8-18-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,14,15).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide?
N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide has a molecular weight of 299.42 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide is sourced from PubChem (CID 51073754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).