6-tert-butylsulfanyl-2-methylhexanenitrile

C11H21NS — CID 11117046

IUPAC6-tert-butylsulfanyl-2-methylhexanenitrile
SMILESCC(C#N)CCCCSC(C)(C)C
InChIInChI=1S/C11H21NS/c1-10(9-12)7-5-6-8-13-11(2,3)4/h10H,5-8H2,1-4H3
InChIKeyAEBZRIVBDRAZKF-UHFFFAOYSA-N
MW199.36 g/mol
LogP3.85
Rot. Bonds5

About 6-tert-butylsulfanyl-2-methylhexanenitrile

6-tert-butylsulfanyl-2-methylhexanenitrile (PubChem CID 11117046) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 6-tert-butylsulfanyl-2-methylhexanenitrile.

Molecular Properties

Compound Name6-tert-butylsulfanyl-2-methylhexanenitrile
PubChem CID11117046
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name6-tert-butylsulfanyl-2-methylhexanenitrile
SMILESCC(C#N)CCCCSC(C)(C)C
InChIInChI=1S/C11H21NS/c1-10(9-12)7-5-6-8-13-11(2,3)4/h10H,5-8H2,1-4H3
InChIKeyAEBZRIVBDRAZKF-UHFFFAOYSA-N
XLogP3.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 53.85
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 6-tert-butylsulfanyl-2-methylhexanenitrile?
The IUPAC name of 6-tert-butylsulfanyl-2-methylhexanenitrile (CID 11117046) is 6-tert-butylsulfanyl-2-methylhexanenitrile.
What is the SMILES notation for 6-tert-butylsulfanyl-2-methylhexanenitrile?
The canonical SMILES for 6-tert-butylsulfanyl-2-methylhexanenitrile is CC(C#N)CCCCSC(C)(C)C.
What is the InChIKey of 6-tert-butylsulfanyl-2-methylhexanenitrile?
The InChIKey is AEBZRIVBDRAZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-10(9-12)7-5-6-8-13-11(2,3)4/h10H,5-8H2,1-4H3.
What are the key properties of 6-tert-butylsulfanyl-2-methylhexanenitrile?
6-tert-butylsulfanyl-2-methylhexanenitrile has a molecular weight of 199.36 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfanyl-2-methylhexanenitrile is sourced from PubChem (CID 11117046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).