4-cyano-3-ethyl-5-sulfanylbenzenesulfonyl chloride

C9H8ClNO2S2 — CID 131602734

IUPAC4-cyano-3-ethyl-5-sulfanylbenzenesulfonyl chloride
SMILESCCc1cc(S(=O)(=O)Cl)cc(S)c1C#N
InChIInChI=1S/C9H8ClNO2S2/c1-2-6-3-7(15(10,12)13)4-9(14)8(6)5-11/h3-4,14H,2H2,1H3
InChIKeyGOVSHGZYVGMZCW-UHFFFAOYSA-N
MW261.75 g/mol
LogP2.34
Rot. Bonds2

About 4-cyano-3-ethyl-5-sulfanylbenzenesulfonyl chloride

4-cyano-3-ethyl-5-sulfanylbenzenesulfonyl chloride (PubChem CID 131602734) has the molecular formula C9H8ClNO2S2 and a molecular weight of 261.75 g/mol. Its IUPAC name is 4-cyano-3-ethyl-5-sulfanylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-3-ethyl-5-sulfanylbenzenesulfonyl chloride
PubChem CID131602734
Molecular FormulaC9H8ClNO2S2
Molecular Weight261.75 g/mol
Exact Mass260.97
IUPAC Name4-cyano-3-ethyl-5-sulfanylbenzenesulfonyl chloride
SMILESCCc1cc(S(=O)(=O)Cl)cc(S)c1C#N
InChIInChI=1S/C9H8ClNO2S2/c1-2-6-3-7(15(10,12)13)4-9(14)8(6)5-11/h3-4,14H,2H2,1H3
InChIKeyGOVSHGZYVGMZCW-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

4-cyano-3-ethyl-5-iodobenzenesulfonyl chloride
CID 118850460
5-chloro-2-cyano-3-ethylbenzenesulfonyl chloride
CID 131607001
2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride
CID 131489136
4-cyano-3,5-diiodobenzenesulfonyl chloride
CID 118844807
3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride
CID 131497393
2-cyano-3-ethyl-6-methylbenzenesulfonyl chloride
CID 131371747
2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride
CID 131619507
4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride
CID 118845008
4-amino-2,6-diethylbenzonitrile
CID 25067369
2-(2-cyano-3-ethyl-5-sulfanylphenyl)acetic acid
CID 135742976
3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride
CID 131264632
3-cyano-2-ethyl-6-sulfanylbenzenesulfonyl chloride
CID 131603467

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-ethyl-5-sulfanylbenzenesulfonyl chloride?
The IUPAC name of 4-cyano-3-ethyl-5-sulfanylbenzenesulfonyl chloride (CID 131602734) is 4-cyano-3-ethyl-5-sulfanylbenzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-3-ethyl-5-sulfanylbenzenesulfonyl chloride?
The canonical SMILES for 4-cyano-3-ethyl-5-sulfanylbenzenesulfonyl chloride is CCc1cc(S(=O)(=O)Cl)cc(S)c1C#N.
What is the InChIKey of 4-cyano-3-ethyl-5-sulfanylbenzenesulfonyl chloride?
The InChIKey is GOVSHGZYVGMZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2S2/c1-2-6-3-7(15(10,12)13)4-9(14)8(6)5-11/h3-4,14H,2H2,1H3.
What are the key properties of 4-cyano-3-ethyl-5-sulfanylbenzenesulfonyl chloride?
4-cyano-3-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 4-cyano-3-ethyl-5-sulfanylbenzenesulfonyl chloride is sourced from PubChem (CID 131602734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).