2-tert-butylsulfanyl-2,6,6-trimethylheptanenitrile

C14H27NS — CID 58507666

IUPAC2-tert-butylsulfanyl-2,6,6-trimethylheptanenitrile
SMILESCC(C)(C)CCCC(C)(C#N)SC(C)(C)C
InChIInChI=1S/C14H27NS/c1-12(2,3)9-8-10-14(7,11-15)16-13(4,5)6/h8-10H2,1-7H3
InChIKeyRVYHTZPSVIFPLZ-UHFFFAOYSA-N
MW241.44 g/mol
LogP5.02
Rot. Bonds4

About 2-tert-butylsulfanyl-2,6,6-trimethylheptanenitrile

2-tert-butylsulfanyl-2,6,6-trimethylheptanenitrile (PubChem CID 58507666) has the molecular formula C14H27NS and a molecular weight of 241.44 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-2,6,6-trimethylheptanenitrile.

Molecular Properties

Compound Name2-tert-butylsulfanyl-2,6,6-trimethylheptanenitrile
PubChem CID58507666
Molecular FormulaC14H27NS
Molecular Weight241.44 g/mol
Exact Mass241.19
IUPAC Name2-tert-butylsulfanyl-2,6,6-trimethylheptanenitrile
SMILESCC(C)(C)CCCC(C)(C#N)SC(C)(C)C
InChIInChI=1S/C14H27NS/c1-12(2,3)9-8-10-14(7,11-15)16-13(4,5)6/h8-10H2,1-7H3
InChIKeyRVYHTZPSVIFPLZ-UHFFFAOYSA-N
XLogP5.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500241.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-tert-butylsulfanyl-2,6,6-trimethylheptanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-2,6,6-trimethylheptanenitrile?
The IUPAC name of 2-tert-butylsulfanyl-2,6,6-trimethylheptanenitrile (CID 58507666) is 2-tert-butylsulfanyl-2,6,6-trimethylheptanenitrile.
What is the SMILES notation for 2-tert-butylsulfanyl-2,6,6-trimethylheptanenitrile?
The canonical SMILES for 2-tert-butylsulfanyl-2,6,6-trimethylheptanenitrile is CC(C)(C)CCCC(C)(C#N)SC(C)(C)C.
What is the InChIKey of 2-tert-butylsulfanyl-2,6,6-trimethylheptanenitrile?
The InChIKey is RVYHTZPSVIFPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NS/c1-12(2,3)9-8-10-14(7,11-15)16-13(4,5)6/h8-10H2,1-7H3.
What are the key properties of 2-tert-butylsulfanyl-2,6,6-trimethylheptanenitrile?
2-tert-butylsulfanyl-2,6,6-trimethylheptanenitrile has a molecular weight of 241.44 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-2,6,6-trimethylheptanenitrile is sourced from PubChem (CID 58507666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).