2,4-dimethyl-5-sulfanylbenzenesulfonamide

C8H11NO2S2 — CID 67169814

IUPAC2,4-dimethyl-5-sulfanylbenzenesulfonamide
SMILESCc1cc(C)c(S(N)(=O)=O)cc1S
InChIInChI=1S/C8H11NO2S2/c1-5-3-6(2)8(4-7(5)12)13(9,10)11/h3-4,12H,1-2H3,(H2,9,10,11)
InChIKeyKKLHGBVWDWLYLN-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.24
Rot. Bonds1

About 2,4-dimethyl-5-sulfanylbenzenesulfonamide

2,4-dimethyl-5-sulfanylbenzenesulfonamide (PubChem CID 67169814) has the molecular formula C8H11NO2S2 and a molecular weight of 217.31 g/mol. Its IUPAC name is 2,4-dimethyl-5-sulfanylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-dimethyl-5-sulfanylbenzenesulfonamide
PubChem CID67169814
Molecular FormulaC8H11NO2S2
Molecular Weight217.31 g/mol
Exact Mass217.02
IUPAC Name2,4-dimethyl-5-sulfanylbenzenesulfonamide
SMILESCc1cc(C)c(S(N)(=O)=O)cc1S
InChIInChI=1S/C8H11NO2S2/c1-5-3-6(2)8(4-7(5)12)13(9,10)11/h3-4,12H,1-2H3,(H2,9,10,11)
InChIKeyKKLHGBVWDWLYLN-UHFFFAOYSA-N
XLogP1.24
TPSA60.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-trimethylbenzenesulfonamide
CID 961422
4-ethyl-2,5-dimethylbenzenesulfonamide
CID 58979780
4,5-dimethoxy-2-methylbenzenesulfonamide
CID 35299033
2-methyl-4-(methylamino)benzenesulfonamide
CID 71282580
4-bromo-5-methoxy-2-methylbenzenesulfonamide
CID 154254262
3-methyl-4-sulfamoylbenzenesulfonyl chloride
CID 63179688
2,2,6-trimethyl-1,3-benzodioxole-5-sulfonamide
CID 112551846
2-bromo-5-iodo-4-methylbenzenesulfonamide
CID 171033366
2-methyl-5-methylsulfonylbenzenesulfonamide
CID 597880
2,3,5,6-tetramethylbenzenesulfonamide
CID 5028412
6-chloro-4-methylpyridine-3-sulfonamide
CID 114953224
5-methyl-2,4-bis(trifluoromethyl)benzenesulfonamide
CID 119007924

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-sulfanylbenzenesulfonamide?
The IUPAC name of 2,4-dimethyl-5-sulfanylbenzenesulfonamide (CID 67169814) is 2,4-dimethyl-5-sulfanylbenzenesulfonamide.
What is the SMILES notation for 2,4-dimethyl-5-sulfanylbenzenesulfonamide?
The canonical SMILES for 2,4-dimethyl-5-sulfanylbenzenesulfonamide is Cc1cc(C)c(S(N)(=O)=O)cc1S.
What is the InChIKey of 2,4-dimethyl-5-sulfanylbenzenesulfonamide?
The InChIKey is KKLHGBVWDWLYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S2/c1-5-3-6(2)8(4-7(5)12)13(9,10)11/h3-4,12H,1-2H3,(H2,9,10,11).
What are the key properties of 2,4-dimethyl-5-sulfanylbenzenesulfonamide?
2,4-dimethyl-5-sulfanylbenzenesulfonamide has a molecular weight of 217.31 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-sulfanylbenzenesulfonamide is sourced from PubChem (CID 67169814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).