4-methylbenzenesulfonic acid;2-(phenylsulfanylamino)acetonitrile

C15H16N2O3S2 — CID 19780752

IUPAC4-methylbenzenesulfonic acid;2-(phenylsulfanylamino)acetonitrile
SMILESCc1ccc(S(=O)(=O)O)cc1.N#CCNSc1ccccc1
InChIInChI=1S/C8H8N2S.C7H8O3S/c9-6-7-10-11-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,10H,7H2;2-5H,1H3,(H,8,9,10)
InChIKeyWNEZUNFUUOQESZ-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.05
Rot. Bonds4

About 4-methylbenzenesulfonic acid;2-(phenylsulfanylamino)acetonitrile

4-methylbenzenesulfonic acid;2-(phenylsulfanylamino)acetonitrile (PubChem CID 19780752) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2-(phenylsulfanylamino)acetonitrile.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2-(phenylsulfanylamino)acetonitrile
PubChem CID19780752
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Name4-methylbenzenesulfonic acid;2-(phenylsulfanylamino)acetonitrile
SMILESCc1ccc(S(=O)(=O)O)cc1.N#CCNSc1ccccc1
InChIInChI=1S/C8H8N2S.C7H8O3S/c9-6-7-10-11-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,10H,7H2;2-5H,1H3,(H,8,9,10)
InChIKeyWNEZUNFUUOQESZ-UHFFFAOYSA-N
XLogP3.05
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methylbenzenesulfonic acid;2-(phenylsulfanylamino)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;2-(phenylsulfanylamino)acetonitrile?
The IUPAC name of 4-methylbenzenesulfonic acid;2-(phenylsulfanylamino)acetonitrile (CID 19780752) is 4-methylbenzenesulfonic acid;2-(phenylsulfanylamino)acetonitrile.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2-(phenylsulfanylamino)acetonitrile?
The canonical SMILES for 4-methylbenzenesulfonic acid;2-(phenylsulfanylamino)acetonitrile is Cc1ccc(S(=O)(=O)O)cc1.N#CCNSc1ccccc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;2-(phenylsulfanylamino)acetonitrile?
The InChIKey is WNEZUNFUUOQESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S.C7H8O3S/c9-6-7-10-11-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,10H,7H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;2-(phenylsulfanylamino)acetonitrile?
4-methylbenzenesulfonic acid;2-(phenylsulfanylamino)acetonitrile has a molecular weight of 336.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2-(phenylsulfanylamino)acetonitrile is sourced from PubChem (CID 19780752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).