4-(4-methylphenyl)sulfanyloxy-3-phenylbutanenitrile

C17H17NOS — CID 153371127

IUPAC4-(4-methylphenyl)sulfanyloxy-3-phenylbutanenitrile
SMILESCc1ccc(SOCC(CC#N)c2ccccc2)cc1
InChIInChI=1S/C17H17NOS/c1-14-7-9-17(10-8-14)20-19-13-16(11-12-18)15-5-3-2-4-6-15/h2-10,16H,11,13H2,1H3
InChIKeyIZFJMYSQLPNBFY-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.72
Rot. Bonds6

About 4-(4-methylphenyl)sulfanyloxy-3-phenylbutanenitrile

4-(4-methylphenyl)sulfanyloxy-3-phenylbutanenitrile (PubChem CID 153371127) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanyloxy-3-phenylbutanenitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfanyloxy-3-phenylbutanenitrile
PubChem CID153371127
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name4-(4-methylphenyl)sulfanyloxy-3-phenylbutanenitrile
SMILESCc1ccc(SOCC(CC#N)c2ccccc2)cc1
InChIInChI=1S/C17H17NOS/c1-14-7-9-17(10-8-14)20-19-13-16(11-12-18)15-5-3-2-4-6-15/h2-10,16H,11,13H2,1H3
InChIKeyIZFJMYSQLPNBFY-UHFFFAOYSA-N
XLogP4.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfanyloxy-3-phenylbutanenitrile?
The IUPAC name of 4-(4-methylphenyl)sulfanyloxy-3-phenylbutanenitrile (CID 153371127) is 4-(4-methylphenyl)sulfanyloxy-3-phenylbutanenitrile.
What is the SMILES notation for 4-(4-methylphenyl)sulfanyloxy-3-phenylbutanenitrile?
The canonical SMILES for 4-(4-methylphenyl)sulfanyloxy-3-phenylbutanenitrile is Cc1ccc(SOCC(CC#N)c2ccccc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfanyloxy-3-phenylbutanenitrile?
The InChIKey is IZFJMYSQLPNBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c1-14-7-9-17(10-8-14)20-19-13-16(11-12-18)15-5-3-2-4-6-15/h2-10,16H,11,13H2,1H3.
What are the key properties of 4-(4-methylphenyl)sulfanyloxy-3-phenylbutanenitrile?
4-(4-methylphenyl)sulfanyloxy-3-phenylbutanenitrile has a molecular weight of 283.40 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfanyloxy-3-phenylbutanenitrile is sourced from PubChem (CID 153371127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).