N-(4-chlorophenyl)-2-(4-phenyl-5-sulfanylidenedithiol-3-yl)sulfanylacetamide

C17H12ClNOS4 — CID 2800896

IUPACN-(4-chlorophenyl)-2-(4-phenyl-5-sulfanylidenedithiol-3-yl)sulfanylacetamide
SMILESO=C(CSc1ssc(=S)c1-c1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H12ClNOS4/c18-12-6-8-13(9-7-12)19-14(20)10-22-17-15(16(21)23-24-17)11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20)
InChIKeyOXQPBPQWHUYHAN-UHFFFAOYSA-N
MW410.01 g/mol
LogP6.59
Rot. Bonds5

About N-(4-chlorophenyl)-2-(4-phenyl-5-sulfanylidenedithiol-3-yl)sulfanylacetamide

N-(4-chlorophenyl)-2-(4-phenyl-5-sulfanylidenedithiol-3-yl)sulfanylacetamide (PubChem CID 2800896) has the molecular formula C17H12ClNOS4 and a molecular weight of 410.01 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(4-phenyl-5-sulfanylidenedithiol-3-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(4-phenyl-5-sulfanylidenedithiol-3-yl)sulfanylacetamide
PubChem CID2800896
Molecular FormulaC17H12ClNOS4
Molecular Weight410.01 g/mol
Exact Mass408.95
IUPAC NameN-(4-chlorophenyl)-2-(4-phenyl-5-sulfanylidenedithiol-3-yl)sulfanylacetamide
SMILESO=C(CSc1ssc(=S)c1-c1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H12ClNOS4/c18-12-6-8-13(9-7-12)19-14(20)10-22-17-15(16(21)23-24-17)11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20)
InChIKeyOXQPBPQWHUYHAN-UHFFFAOYSA-N
XLogP6.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.01
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(4-phenyl-5-sulfanylidenedithiol-3-yl)sulfanylacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-(4-phenyl-5-sulfanylidenedithiol-3-yl)sulfanylacetamide (CID 2800896) is N-(4-chlorophenyl)-2-(4-phenyl-5-sulfanylidenedithiol-3-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(4-phenyl-5-sulfanylidenedithiol-3-yl)sulfanylacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(4-phenyl-5-sulfanylidenedithiol-3-yl)sulfanylacetamide is O=C(CSc1ssc(=S)c1-c1ccccc1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-(4-phenyl-5-sulfanylidenedithiol-3-yl)sulfanylacetamide?
The InChIKey is OXQPBPQWHUYHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNOS4/c18-12-6-8-13(9-7-12)19-14(20)10-22-17-15(16(21)23-24-17)11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20).
What are the key properties of N-(4-chlorophenyl)-2-(4-phenyl-5-sulfanylidenedithiol-3-yl)sulfanylacetamide?
N-(4-chlorophenyl)-2-(4-phenyl-5-sulfanylidenedithiol-3-yl)sulfanylacetamide has a molecular weight of 410.01 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(4-phenyl-5-sulfanylidenedithiol-3-yl)sulfanylacetamide is sourced from PubChem (CID 2800896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).