[[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanyl-methylsulfanylmethylidene]cyanamide

C12H9ClN2OS2 — CID 7021609

IUPAC[[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanyl-methylsulfanylmethylidene]cyanamide
SMILESCS/C(=N\C#N)S/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN2OS2/c1-17-12(15-8-14)18-7-6-11(16)9-2-4-10(13)5-3-9/h2-7H,1H3/b7-6+,15-12+
InChIKeyVQOLKYYMLBSEJT-SIKOUFMJSA-N
MW296.80 g/mol
LogP3.97
Rot. Bonds3

About [[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanyl-methylsulfanylmethylidene]cyanamide

[[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanyl-methylsulfanylmethylidene]cyanamide (PubChem CID 7021609) has the molecular formula C12H9ClN2OS2 and a molecular weight of 296.80 g/mol. Its IUPAC name is [[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanyl-methylsulfanylmethylidene]cyanamide.

Molecular Properties

Compound Name[[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanyl-methylsulfanylmethylidene]cyanamide
PubChem CID7021609
Molecular FormulaC12H9ClN2OS2
Molecular Weight296.80 g/mol
Exact Mass295.98
IUPAC Name[[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanyl-methylsulfanylmethylidene]cyanamide
SMILESCS/C(=N\C#N)S/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN2OS2/c1-17-12(15-8-14)18-7-6-11(16)9-2-4-10(13)5-3-9/h2-7H,1H3/b7-6+,15-12+
InChIKeyVQOLKYYMLBSEJT-SIKOUFMJSA-N
XLogP3.97
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanyl-methylsulfanylmethylidene]cyanamide?
The IUPAC name of [[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanyl-methylsulfanylmethylidene]cyanamide (CID 7021609) is [[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanyl-methylsulfanylmethylidene]cyanamide.
What is the SMILES notation for [[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanyl-methylsulfanylmethylidene]cyanamide?
The canonical SMILES for [[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanyl-methylsulfanylmethylidene]cyanamide is CS/C(=N\C#N)S/C=C/C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanyl-methylsulfanylmethylidene]cyanamide?
The InChIKey is VQOLKYYMLBSEJT-SIKOUFMJSA-N. The full InChI is InChI=1S/C12H9ClN2OS2/c1-17-12(15-8-14)18-7-6-11(16)9-2-4-10(13)5-3-9/h2-7H,1H3/b7-6+,15-12+.
What are the key properties of [[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanyl-methylsulfanylmethylidene]cyanamide?
[[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanyl-methylsulfanylmethylidene]cyanamide has a molecular weight of 296.80 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanyl-methylsulfanylmethylidene]cyanamide is sourced from PubChem (CID 7021609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).