N-[4-(1,3-dithiolan-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide

C17H16FNOS3 — CID 2819053

IUPACN-[4-(1,3-dithiolan-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)Nc1ccc(C2SCCS2)cc1
InChIInChI=1S/C17H16FNOS3/c18-13-3-7-15(8-4-13)23-11-16(20)19-14-5-1-12(2-6-14)17-21-9-10-22-17/h1-8,17H,9-11H2,(H,19,20)
InChIKeyVCUBOXISNHDJPA-UHFFFAOYSA-N
MW365.52 g/mol
LogP5.04
Rot. Bonds5

About N-[4-(1,3-dithiolan-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide

N-[4-(1,3-dithiolan-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide (PubChem CID 2819053) has the molecular formula C17H16FNOS3 and a molecular weight of 365.52 g/mol. Its IUPAC name is N-[4-(1,3-dithiolan-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(1,3-dithiolan-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
PubChem CID2819053
Molecular FormulaC17H16FNOS3
Molecular Weight365.52 g/mol
Exact Mass365.04
IUPAC NameN-[4-(1,3-dithiolan-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)Nc1ccc(C2SCCS2)cc1
InChIInChI=1S/C17H16FNOS3/c18-13-3-7-15(8-4-13)23-11-16(20)19-14-5-1-12(2-6-14)17-21-9-10-22-17/h1-8,17H,9-11H2,(H,19,20)
InChIKeyVCUBOXISNHDJPA-UHFFFAOYSA-N
XLogP5.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-dithiolan-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-[4-(1,3-dithiolan-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide (CID 2819053) is N-[4-(1,3-dithiolan-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[4-(1,3-dithiolan-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[4-(1,3-dithiolan-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide is O=C(CSc1ccc(F)cc1)Nc1ccc(C2SCCS2)cc1.
What is the InChIKey of N-[4-(1,3-dithiolan-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide?
The InChIKey is VCUBOXISNHDJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNOS3/c18-13-3-7-15(8-4-13)23-11-16(20)19-14-5-1-12(2-6-14)17-21-9-10-22-17/h1-8,17H,9-11H2,(H,19,20).
What are the key properties of N-[4-(1,3-dithiolan-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide?
N-[4-(1,3-dithiolan-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide has a molecular weight of 365.52 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-dithiolan-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 2819053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).