2-methylbenzenesulfonic acid;oxalonitrile;sulfane

C9H10N2O3S2 — CID 174812849

IUPAC2-methylbenzenesulfonic acid;oxalonitrile;sulfane
SMILESCc1ccccc1S(=O)(=O)O.N#CC#N.S
InChIInChI=1S/C7H8O3S.C2N2.H2S/c1-6-4-2-3-5-7(6)11(8,9)10;3-1-2-4;/h2-5H,1H3,(H,8,9,10);;1H2
InChIKeyFUZHLIGLNKFHFG-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.39
Rot. Bonds1

About 2-methylbenzenesulfonic acid;oxalonitrile;sulfane

2-methylbenzenesulfonic acid;oxalonitrile;sulfane (PubChem CID 174812849) has the molecular formula C9H10N2O3S2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-methylbenzenesulfonic acid;oxalonitrile;sulfane.

Molecular Properties

Compound Name2-methylbenzenesulfonic acid;oxalonitrile;sulfane
PubChem CID174812849
Molecular FormulaC9H10N2O3S2
Molecular Weight258.32 g/mol
Exact Mass258.01
IUPAC Name2-methylbenzenesulfonic acid;oxalonitrile;sulfane
SMILESCc1ccccc1S(=O)(=O)O.N#CC#N.S
InChIInChI=1S/C7H8O3S.C2N2.H2S/c1-6-4-2-3-5-7(6)11(8,9)10;3-1-2-4;/h2-5H,1H3,(H,8,9,10);;1H2
InChIKeyFUZHLIGLNKFHFG-UHFFFAOYSA-N
XLogP1.39
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methylbenzenesulfonic acid;oxalonitrile;sulfane?
The IUPAC name of 2-methylbenzenesulfonic acid;oxalonitrile;sulfane (CID 174812849) is 2-methylbenzenesulfonic acid;oxalonitrile;sulfane.
What is the SMILES notation for 2-methylbenzenesulfonic acid;oxalonitrile;sulfane?
The canonical SMILES for 2-methylbenzenesulfonic acid;oxalonitrile;sulfane is Cc1ccccc1S(=O)(=O)O.N#CC#N.S.
What is the InChIKey of 2-methylbenzenesulfonic acid;oxalonitrile;sulfane?
The InChIKey is FUZHLIGLNKFHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C2N2.H2S/c1-6-4-2-3-5-7(6)11(8,9)10;3-1-2-4;/h2-5H,1H3,(H,8,9,10);;1H2.
What are the key properties of 2-methylbenzenesulfonic acid;oxalonitrile;sulfane?
2-methylbenzenesulfonic acid;oxalonitrile;sulfane has a molecular weight of 258.32 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzenesulfonic acid;oxalonitrile;sulfane is sourced from PubChem (CID 174812849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).