4-methyl-2-sulfanylbenzenesulfonyl chloride

C7H7ClO2S2 — CID 21419207

IUPAC4-methyl-2-sulfanylbenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)c(S)c1
InChIInChI=1S/C7H7ClO2S2/c1-5-2-3-7(6(11)4-5)12(8,9)10/h2-4,11H,1H3
InChIKeyRMBICZCULPKTKK-UHFFFAOYSA-N
MW222.72 g/mol
LogP2.21
Rot. Bonds1

About 4-methyl-2-sulfanylbenzenesulfonyl chloride

4-methyl-2-sulfanylbenzenesulfonyl chloride (PubChem CID 21419207) has the molecular formula C7H7ClO2S2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 4-methyl-2-sulfanylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-methyl-2-sulfanylbenzenesulfonyl chloride
PubChem CID21419207
Molecular FormulaC7H7ClO2S2
Molecular Weight222.72 g/mol
Exact Mass221.96
IUPAC Name4-methyl-2-sulfanylbenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)c(S)c1
InChIInChI=1S/C7H7ClO2S2/c1-5-2-3-7(6(11)4-5)12(8,9)10/h2-4,11H,1H3
InChIKeyRMBICZCULPKTKK-UHFFFAOYSA-N
XLogP2.21
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-methylbenzenesulfonyl chloride
CID 15155338
N-diazo-4-methyl-2-sulfanylbenzenesulfonamide
CID 22764447
7-methylnaphthalene-2-sulfonyl chloride
CID 10824001
4-(4-chlorosulfonyl-3-methylphenyl)-2-methylbenzenesulfonyl chloride
CID 23452824
6-methyl-1-benzothiophene-3-sulfonyl chloride
CID 116646210
2-(cyanomethyl)-5-methylbenzenesulfonyl chloride
CID 83271543
(2-chlorosulfonyl-4-methylphenyl) acetate
CID 55279906
4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65454308
benzene;4-methylbenzene-1,2-dithiol
CID 174679566
4-methyl-1-(4-methyl-2-propan-2-ylphenyl)sulfonyl-2-propan-2-ylbenzene
CID 54063332
2,3,5-trimethylbenzenesulfonyl chloride
CID 87650117
2-ethyl-5-methylbenzenethiol
CID 91873863

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-sulfanylbenzenesulfonyl chloride?
The IUPAC name of 4-methyl-2-sulfanylbenzenesulfonyl chloride (CID 21419207) is 4-methyl-2-sulfanylbenzenesulfonyl chloride.
What is the SMILES notation for 4-methyl-2-sulfanylbenzenesulfonyl chloride?
The canonical SMILES for 4-methyl-2-sulfanylbenzenesulfonyl chloride is Cc1ccc(S(=O)(=O)Cl)c(S)c1.
What is the InChIKey of 4-methyl-2-sulfanylbenzenesulfonyl chloride?
The InChIKey is RMBICZCULPKTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO2S2/c1-5-2-3-7(6(11)4-5)12(8,9)10/h2-4,11H,1H3.
What are the key properties of 4-methyl-2-sulfanylbenzenesulfonyl chloride?
4-methyl-2-sulfanylbenzenesulfonyl chloride has a molecular weight of 222.72 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-sulfanylbenzenesulfonyl chloride is sourced from PubChem (CID 21419207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).