2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride

C9H8ClNO2S2 — CID 131489136

IUPAC2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride
SMILESCCc1cc(C#N)c(S(=O)(=O)Cl)cc1S
InChIInChI=1S/C9H8ClNO2S2/c1-2-6-3-7(5-11)9(4-8(6)14)15(10,12)13/h3-4,14H,2H2,1H3
InChIKeyPJGBCWMKKVRJRT-UHFFFAOYSA-N
MW261.75 g/mol
LogP2.34
Rot. Bonds2

About 2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride

2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride (PubChem CID 131489136) has the molecular formula C9H8ClNO2S2 and a molecular weight of 261.75 g/mol. Its IUPAC name is 2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride
PubChem CID131489136
Molecular FormulaC9H8ClNO2S2
Molecular Weight261.75 g/mol
Exact Mass260.97
IUPAC Name2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride
SMILESCCc1cc(C#N)c(S(=O)(=O)Cl)cc1S
InChIInChI=1S/C9H8ClNO2S2/c1-2-6-3-7(5-11)9(4-8(6)14)15(10,12)13/h3-4,14H,2H2,1H3
InChIKeyPJGBCWMKKVRJRT-UHFFFAOYSA-N
XLogP2.34
TPSA57.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride?
The IUPAC name of 2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride (CID 131489136) is 2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride.
What is the SMILES notation for 2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride?
The canonical SMILES for 2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride is CCc1cc(C#N)c(S(=O)(=O)Cl)cc1S.
What is the InChIKey of 2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride?
The InChIKey is PJGBCWMKKVRJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2S2/c1-2-6-3-7(5-11)9(4-8(6)14)15(10,12)13/h3-4,14H,2H2,1H3.
What are the key properties of 2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride?
2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride has a molecular weight of 261.75 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride is sourced from PubChem (CID 131489136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).