N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide

C13H16FNO3S2 — CID 47012967

IUPACN-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccccc1F)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO3S2/c14-11-3-1-2-4-12(11)19-7-5-13(16)15-10-6-8-20(17,18)9-10/h1-4,10H,5-9H2,(H,15,16)
InChIKeyXSPFLWQUNCNIKM-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.61
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide

N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide (PubChem CID 47012967) has the molecular formula C13H16FNO3S2 and a molecular weight of 317.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide
PubChem CID47012967
Molecular FormulaC13H16FNO3S2
Molecular Weight317.41 g/mol
Exact Mass317.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccccc1F)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO3S2/c14-11-3-1-2-4-12(11)19-7-5-13(16)15-10-6-8-20(17,18)9-10/h1-4,10H,5-9H2,(H,15,16)
InChIKeyXSPFLWQUNCNIKM-UHFFFAOYSA-N
XLogP1.61
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide
CID 51073754
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977380
3-(2-fluorophenyl)sulfanyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119452021
3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113126678
3-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 47366394
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide
CID 7371428
3-(2-fluorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]propanamide
CID 104927361
3-(2-fluorophenyl)sulfanyl-N-(2-hydroxycyclohexyl)propanamide
CID 62358670
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
3-amino-N-(1,1-dioxothiolan-3-yl)propanamide;hydrochloride
CID 42943455
N-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide
CID 109020241
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843532

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide (CID 47012967) is N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide is O=C(CCSc1ccccc1F)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide?
The InChIKey is XSPFLWQUNCNIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S2/c14-11-3-1-2-4-12(11)19-7-5-13(16)15-10-6-8-20(17,18)9-10/h1-4,10H,5-9H2,(H,15,16).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide?
N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide has a molecular weight of 317.41 g/mol, XLogP of 1.61, 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-(2-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 47012967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).