N-[(1,1-dioxothiolan-3-yl)methyl]-2-(4-fluorophenyl)sulfanylacetamide

C13H16FNO3S2 — CID 47156955

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO3S2/c14-11-1-3-12(4-2-11)19-8-13(16)15-7-10-5-6-20(17,18)9-10/h1-4,10H,5-9H2,(H,15,16)
InChIKeyZESBBJHXGBGEIE-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.47
Rot. Bonds5

About N-[(1,1-dioxothiolan-3-yl)methyl]-2-(4-fluorophenyl)sulfanylacetamide

N-[(1,1-dioxothiolan-3-yl)methyl]-2-(4-fluorophenyl)sulfanylacetamide (PubChem CID 47156955) has the molecular formula C13H16FNO3S2 and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-2-(4-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-(4-fluorophenyl)sulfanylacetamide
PubChem CID47156955
Molecular FormulaC13H16FNO3S2
Molecular Weight317.41 g/mol
Exact Mass317.06
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO3S2/c14-11-1-3-12(4-2-11)19-8-13(16)15-7-10-5-6-20(17,18)9-10/h1-4,10H,5-9H2,(H,15,16)
InChIKeyZESBBJHXGBGEIE-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-(4-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-(4-fluorophenyl)sulfanylacetamide (CID 47156955) is N-[(1,1-dioxothiolan-3-yl)methyl]-2-(4-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-2-(4-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-2-(4-fluorophenyl)sulfanylacetamide is O=C(CSc1ccc(F)cc1)NCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-2-(4-fluorophenyl)sulfanylacetamide?
The InChIKey is ZESBBJHXGBGEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S2/c14-11-1-3-12(4-2-11)19-8-13(16)15-7-10-5-6-20(17,18)9-10/h1-4,10H,5-9H2,(H,15,16).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-2-(4-fluorophenyl)sulfanylacetamide?
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(4-fluorophenyl)sulfanylacetamide has a molecular weight of 317.41 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)methyl]-2-(4-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 47156955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).