3-cyano-2-ethyl-6-sulfanylbenzenesulfonyl chloride

C9H8ClNO2S2 — CID 131603467

IUPAC3-cyano-2-ethyl-6-sulfanylbenzenesulfonyl chloride
SMILESCCc1c(C#N)ccc(S)c1S(=O)(=O)Cl
InChIInChI=1S/C9H8ClNO2S2/c1-2-7-6(5-11)3-4-8(14)9(7)15(10,12)13/h3-4,14H,2H2,1H3
InChIKeyFALCWFBTSWAGAZ-UHFFFAOYSA-N
MW261.75 g/mol
LogP2.34
Rot. Bonds2

About 3-cyano-2-ethyl-6-sulfanylbenzenesulfonyl chloride

3-cyano-2-ethyl-6-sulfanylbenzenesulfonyl chloride (PubChem CID 131603467) has the molecular formula C9H8ClNO2S2 and a molecular weight of 261.75 g/mol. Its IUPAC name is 3-cyano-2-ethyl-6-sulfanylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-cyano-2-ethyl-6-sulfanylbenzenesulfonyl chloride
PubChem CID131603467
Molecular FormulaC9H8ClNO2S2
Molecular Weight261.75 g/mol
Exact Mass260.97
IUPAC Name3-cyano-2-ethyl-6-sulfanylbenzenesulfonyl chloride
SMILESCCc1c(C#N)ccc(S)c1S(=O)(=O)Cl
InChIInChI=1S/C9H8ClNO2S2/c1-2-7-6(5-11)3-4-8(14)9(7)15(10,12)13/h3-4,14H,2H2,1H3
InChIKeyFALCWFBTSWAGAZ-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'}

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Related Compounds

6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride
CID 131291139
6-cyano-2-ethyl-3-methylbenzenesulfonyl chloride
CID 131392401
4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride
CID 118822348
2-(chloromethyl)-6-cyano-3-ethylbenzenesulfonyl chloride
CID 131604242
3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride
CID 131599099
3-cyano-6-methyl-2-sulfanylbenzenesulfonyl chloride
CID 130778134
4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride
CID 131601699
2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride
CID 131489136
2,3,4-triethylbenzonitrile
CID 22750758
ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate
CID 134614206
2-cyano-4-ethyl-6-methylbenzenesulfonyl chloride
CID 131405476
2,3-dichloro-6-cyanobenzenesulfonyl chloride
CID 130785388

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-ethyl-6-sulfanylbenzenesulfonyl chloride?
The IUPAC name of 3-cyano-2-ethyl-6-sulfanylbenzenesulfonyl chloride (CID 131603467) is 3-cyano-2-ethyl-6-sulfanylbenzenesulfonyl chloride.
What is the SMILES notation for 3-cyano-2-ethyl-6-sulfanylbenzenesulfonyl chloride?
The canonical SMILES for 3-cyano-2-ethyl-6-sulfanylbenzenesulfonyl chloride is CCc1c(C#N)ccc(S)c1S(=O)(=O)Cl.
What is the InChIKey of 3-cyano-2-ethyl-6-sulfanylbenzenesulfonyl chloride?
The InChIKey is FALCWFBTSWAGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2S2/c1-2-7-6(5-11)3-4-8(14)9(7)15(10,12)13/h3-4,14H,2H2,1H3.
What are the key properties of 3-cyano-2-ethyl-6-sulfanylbenzenesulfonyl chloride?
3-cyano-2-ethyl-6-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 3-cyano-2-ethyl-6-sulfanylbenzenesulfonyl chloride is sourced from PubChem (CID 131603467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).