4-[4-(2-sulfanylethyl)phenyl]benzonitrile

C15H13NS — CID 101455253

IUPAC4-[4-(2-sulfanylethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(CCS)cc2)cc1
InChIInChI=1S/C15H13NS/c16-11-13-3-7-15(8-4-13)14-5-1-12(2-6-14)9-10-17/h1-8,17H,9-10H2
InChIKeyDBJYRQZDJZZMDX-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.70
Rot. Bonds3

About 4-[4-(2-sulfanylethyl)phenyl]benzonitrile

4-[4-(2-sulfanylethyl)phenyl]benzonitrile (PubChem CID 101455253) has the molecular formula C15H13NS and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-[4-(2-sulfanylethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-sulfanylethyl)phenyl]benzonitrile
PubChem CID101455253
Molecular FormulaC15H13NS
Molecular Weight239.34 g/mol
Exact Mass239.08
IUPAC Name4-[4-(2-sulfanylethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(CCS)cc2)cc1
InChIInChI=1S/C15H13NS/c16-11-13-3-7-15(8-4-13)14-5-1-12(2-6-14)9-10-17/h1-8,17H,9-10H2
InChIKeyDBJYRQZDJZZMDX-UHFFFAOYSA-N
XLogP3.70
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
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azulene-6-carbonitrile
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4-(3-cyanopropyl)benzonitrile
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4-[4-(7-triethylsilylheptyl)phenyl]benzonitrile
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4-[4-[3-(2-ethoxyethoxy)propyl]phenyl]benzonitrile
CID 143637420
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-hex-5-enylbenzonitrile
CID 582246
4-(8-phenyloctyl)benzonitrile
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2-(4-cyanophenyl)ethylboronic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-sulfanylethyl)phenyl]benzonitrile?
The IUPAC name of 4-[4-(2-sulfanylethyl)phenyl]benzonitrile (CID 101455253) is 4-[4-(2-sulfanylethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(2-sulfanylethyl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(2-sulfanylethyl)phenyl]benzonitrile is N#Cc1ccc(-c2ccc(CCS)cc2)cc1.
What is the InChIKey of 4-[4-(2-sulfanylethyl)phenyl]benzonitrile?
The InChIKey is DBJYRQZDJZZMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NS/c16-11-13-3-7-15(8-4-13)14-5-1-12(2-6-14)9-10-17/h1-8,17H,9-10H2.
What are the key properties of 4-[4-(2-sulfanylethyl)phenyl]benzonitrile?
4-[4-(2-sulfanylethyl)phenyl]benzonitrile has a molecular weight of 239.34 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-sulfanylethyl)phenyl]benzonitrile is sourced from PubChem (CID 101455253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).