3-dodecylsulfanyl-2-methylpropanenitrile

C16H31NS — CID 21468126

IUPAC3-dodecylsulfanyl-2-methylpropanenitrile
SMILESCCCCCCCCCCCCSCC(C)C#N
InChIInChI=1S/C16H31NS/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-16(2)14-17/h16H,3-13,15H2,1-2H3
InChIKeyILHZKOQSPAMRCW-UHFFFAOYSA-N
MW269.50 g/mol
LogP5.80
Rot. Bonds13

About 3-dodecylsulfanyl-2-methylpropanenitrile

3-dodecylsulfanyl-2-methylpropanenitrile (PubChem CID 21468126) has the molecular formula C16H31NS and a molecular weight of 269.50 g/mol. Its IUPAC name is 3-dodecylsulfanyl-2-methylpropanenitrile.

Molecular Properties

Compound Name3-dodecylsulfanyl-2-methylpropanenitrile
PubChem CID21468126
Molecular FormulaC16H31NS
Molecular Weight269.50 g/mol
Exact Mass269.22
IUPAC Name3-dodecylsulfanyl-2-methylpropanenitrile
SMILESCCCCCCCCCCCCSCC(C)C#N
InChIInChI=1S/C16H31NS/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-16(2)14-17/h16H,3-13,15H2,1-2H3
InChIKeyILHZKOQSPAMRCW-UHFFFAOYSA-N
XLogP5.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.50
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfanyl-2-methylpropanenitrile?
The IUPAC name of 3-dodecylsulfanyl-2-methylpropanenitrile (CID 21468126) is 3-dodecylsulfanyl-2-methylpropanenitrile.
What is the SMILES notation for 3-dodecylsulfanyl-2-methylpropanenitrile?
The canonical SMILES for 3-dodecylsulfanyl-2-methylpropanenitrile is CCCCCCCCCCCCSCC(C)C#N.
What is the InChIKey of 3-dodecylsulfanyl-2-methylpropanenitrile?
The InChIKey is ILHZKOQSPAMRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NS/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-16(2)14-17/h16H,3-13,15H2,1-2H3.
What are the key properties of 3-dodecylsulfanyl-2-methylpropanenitrile?
3-dodecylsulfanyl-2-methylpropanenitrile has a molecular weight of 269.50 g/mol, XLogP of 5.80, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfanyl-2-methylpropanenitrile is sourced from PubChem (CID 21468126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).