4-sulfanylpentadecanenitrile

C15H29NS — CID 154109703

IUPAC4-sulfanylpentadecanenitrile
SMILESCCCCCCCCCCCC(S)CCC#N
InChIInChI=1S/C15H29NS/c1-2-3-4-5-6-7-8-9-10-12-15(17)13-11-14-16/h15,17H,2-13H2,1H3
InChIKeyKZTDWYSZRDPTRX-UHFFFAOYSA-N
MW255.47 g/mol
LogP5.51
Rot. Bonds12

About 4-sulfanylpentadecanenitrile

4-sulfanylpentadecanenitrile (PubChem CID 154109703) has the molecular formula C15H29NS and a molecular weight of 255.47 g/mol. Its IUPAC name is 4-sulfanylpentadecanenitrile.

Molecular Properties

Compound Name4-sulfanylpentadecanenitrile
PubChem CID154109703
Molecular FormulaC15H29NS
Molecular Weight255.47 g/mol
Exact Mass255.20
IUPAC Name4-sulfanylpentadecanenitrile
SMILESCCCCCCCCCCCC(S)CCC#N
InChIInChI=1S/C15H29NS/c1-2-3-4-5-6-7-8-9-10-12-15(17)13-11-14-16/h15,17H,2-13H2,1H3
InChIKeyKZTDWYSZRDPTRX-UHFFFAOYSA-N
XLogP5.51
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.47
LogP ≤ 55.51
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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Related Compounds

dodecane-6-thiol
CID 18757094
octadecanenitrile
CID 12532
undecanenitrile
CID 16722
6-hexyltridecanenitrile
CID 129015600
4-hydroxydodecanenitrile
CID 10488163
21-methylhentriacontanenitrile
CID 527382
5-sulfanylhexadecane-1,1-diol
CID 57290183
tetratriacontane-1,17-dithiol
CID 57207387
21,25-dimethylhentriacontanenitrile
CID 527376
(4S)-4-(hydroxymethyl)tetradecanenitrile
CID 134853842
1-aminoundecane-6-thiol
CID 175712027
1-aminooctacosane-10-thiol
CID 123711859

Frequently Asked Questions

What is the IUPAC name of 4-sulfanylpentadecanenitrile?
The IUPAC name of 4-sulfanylpentadecanenitrile (CID 154109703) is 4-sulfanylpentadecanenitrile.
What is the SMILES notation for 4-sulfanylpentadecanenitrile?
The canonical SMILES for 4-sulfanylpentadecanenitrile is CCCCCCCCCCCC(S)CCC#N.
What is the InChIKey of 4-sulfanylpentadecanenitrile?
The InChIKey is KZTDWYSZRDPTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NS/c1-2-3-4-5-6-7-8-9-10-12-15(17)13-11-14-16/h15,17H,2-13H2,1H3.
What are the key properties of 4-sulfanylpentadecanenitrile?
4-sulfanylpentadecanenitrile has a molecular weight of 255.47 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylpentadecanenitrile is sourced from PubChem (CID 154109703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).