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'}

Analyze 2-cyano-2-(3,4-dichlorophenyl)-2-sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide
CID 67695534
5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid
CID 57186636
7-amino-4-carbamoyl-4-(3,4-dichlorophenyl)-7-oxoheptanoic acid
CID 18426773
(2S)-2-amino-2-(3,4-dichlorophenyl)propanoic acid;hydrochloride
CID 68715954
(4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid
CID 101140343
2-(3,4-dichlorophenyl)-2-methylpropanoate
CID 51664096
2-(3-bromoanilino)-2-(3,4-dichlorophenyl)propanamide
CID 60992379
1,2-dichloro-4-(trichloromethyl)benzene
CID 25608
ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate
CID 154142826
2-(3,4-dichlorophenyl)-N,N'-diformyl-2-hydroxypropanediamide
CID 70489963
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311073
methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311074

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).