4-[2-(sulfanylmethyl)tridecyl]benzonitrile

C21H33NS — CID 21492436

IUPAC4-[2-(sulfanylmethyl)tridecyl]benzonitrile
SMILESCCCCCCCCCCCC(CS)Cc1ccc(C#N)cc1
InChIInChI=1S/C21H33NS/c1-2-3-4-5-6-7-8-9-10-11-21(18-23)16-19-12-14-20(17-22)15-13-19/h12-15,21,23H,2-11,16,18H2,1H3
InChIKeyHBMQFUUWKBMTLJ-UHFFFAOYSA-N
MW331.57 g/mol
LogP6.57
Rot. Bonds13

About 4-[2-(sulfanylmethyl)tridecyl]benzonitrile

4-[2-(sulfanylmethyl)tridecyl]benzonitrile (PubChem CID 21492436) has the molecular formula C21H33NS and a molecular weight of 331.57 g/mol. Its IUPAC name is 4-[2-(sulfanylmethyl)tridecyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(sulfanylmethyl)tridecyl]benzonitrile
PubChem CID21492436
Molecular FormulaC21H33NS
Molecular Weight331.57 g/mol
Exact Mass331.23
IUPAC Name4-[2-(sulfanylmethyl)tridecyl]benzonitrile
SMILESCCCCCCCCCCCC(CS)Cc1ccc(C#N)cc1
InChIInChI=1S/C21H33NS/c1-2-3-4-5-6-7-8-9-10-11-21(18-23)16-19-12-14-20(17-22)15-13-19/h12-15,21,23H,2-11,16,18H2,1H3
InChIKeyHBMQFUUWKBMTLJ-UHFFFAOYSA-N
XLogP6.57
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.57
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(sulfanylmethyl)tridecyl]benzonitrile?
The IUPAC name of 4-[2-(sulfanylmethyl)tridecyl]benzonitrile (CID 21492436) is 4-[2-(sulfanylmethyl)tridecyl]benzonitrile.
What is the SMILES notation for 4-[2-(sulfanylmethyl)tridecyl]benzonitrile?
The canonical SMILES for 4-[2-(sulfanylmethyl)tridecyl]benzonitrile is CCCCCCCCCCCC(CS)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(sulfanylmethyl)tridecyl]benzonitrile?
The InChIKey is HBMQFUUWKBMTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NS/c1-2-3-4-5-6-7-8-9-10-11-21(18-23)16-19-12-14-20(17-22)15-13-19/h12-15,21,23H,2-11,16,18H2,1H3.
What are the key properties of 4-[2-(sulfanylmethyl)tridecyl]benzonitrile?
4-[2-(sulfanylmethyl)tridecyl]benzonitrile has a molecular weight of 331.57 g/mol, XLogP of 6.57, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(sulfanylmethyl)tridecyl]benzonitrile is sourced from PubChem (CID 21492436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).