2-cyano-2-(3,4-dichlorophenyl)-2-sulfanylacetamide

C9H6Cl2N2OS — CID 57234312

IUPAC2-cyano-2-(3,4-dichlorophenyl)-2-sulfanylacetamide
SMILESN#CC(S)(C(N)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H6Cl2N2OS/c10-6-2-1-5(3-7(6)11)9(15,4-12)8(13)14/h1-3,15H,(H2,13,14)
InChIKeyDFJAJXZZTRHTPU-UHFFFAOYSA-N
MW261.13 g/mol
LogP2.13
Rot. Bonds2

About 2-cyano-2-(3,4-dichlorophenyl)-2-sulfanylacetamide

2-cyano-2-(3,4-dichlorophenyl)-2-sulfanylacetamide (PubChem CID 57234312) has the molecular formula C9H6Cl2N2OS and a molecular weight of 261.13 g/mol. Its IUPAC name is 2-cyano-2-(3,4-dichlorophenyl)-2-sulfanylacetamide.

Molecular Properties

Compound Name2-cyano-2-(3,4-dichlorophenyl)-2-sulfanylacetamide
PubChem CID57234312
Molecular FormulaC9H6Cl2N2OS
Molecular Weight261.13 g/mol
Exact Mass259.96
IUPAC Name2-cyano-2-(3,4-dichlorophenyl)-2-sulfanylacetamide
SMILESN#CC(S)(C(N)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H6Cl2N2OS/c10-6-2-1-5(3-7(6)11)9(15,4-12)8(13)14/h1-3,15H,(H2,13,14)
InChIKeyDFJAJXZZTRHTPU-UHFFFAOYSA-N
XLogP2.13
TPSA66.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.13
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(3,4-dichlorophenyl)-2-sulfanylacetamide?
The IUPAC name of 2-cyano-2-(3,4-dichlorophenyl)-2-sulfanylacetamide (CID 57234312) is 2-cyano-2-(3,4-dichlorophenyl)-2-sulfanylacetamide.
What is the SMILES notation for 2-cyano-2-(3,4-dichlorophenyl)-2-sulfanylacetamide?
The canonical SMILES for 2-cyano-2-(3,4-dichlorophenyl)-2-sulfanylacetamide is N#CC(S)(C(N)=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-cyano-2-(3,4-dichlorophenyl)-2-sulfanylacetamide?
The InChIKey is DFJAJXZZTRHTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2OS/c10-6-2-1-5(3-7(6)11)9(15,4-12)8(13)14/h1-3,15H,(H2,13,14).
What are the key properties of 2-cyano-2-(3,4-dichlorophenyl)-2-sulfanylacetamide?
2-cyano-2-(3,4-dichlorophenyl)-2-sulfanylacetamide has a molecular weight of 261.13 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(3,4-dichlorophenyl)-2-sulfanylacetamide is sourced from PubChem (CID 57234312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).