6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile

C11H21NOS — CID 106712669

IUPAC6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
SMILESCC(CO)SCCCCC(C)(C)C#N
InChIInChI=1S/C11H21NOS/c1-10(8-13)14-7-5-4-6-11(2,3)9-12/h10,13H,4-8H2,1-3H3
InChIKeyUSZIFJVJUAZQNJ-UHFFFAOYSA-N
MW215.36 g/mol
LogP2.82
Rot. Bonds7

About 6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile

6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile (PubChem CID 106712669) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is 6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
PubChem CID106712669
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC Name6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
SMILESCC(CO)SCCCCC(C)(C)C#N
InChIInChI=1S/C11H21NOS/c1-10(8-13)14-7-5-4-6-11(2,3)9-12/h10,13H,4-8H2,1-3H3
InChIKeyUSZIFJVJUAZQNJ-UHFFFAOYSA-N
XLogP2.82
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712656
2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile
CID 106832432
5-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylpentanenitrile
CID 66219584
6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712657
6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712545
2-(3-chloropropylsulfanyl)propan-1-ol
CID 24889413
6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714624
methyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate
CID 106710677
2-(4-methoxybutylsulfanyl)propan-1-ol
CID 115687888
6-[2-hydroxyethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile
CID 106709935
2-amino-6-(3-hydroxybutan-2-ylsulfanyl)-2-methylhexanenitrile
CID 107771673
6-[2-(dimethylamino)ethylsulfanyl]-2,2-dimethylhexanenitrile
CID 106712664

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile (CID 106712669) is 6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile is CC(CO)SCCCCC(C)(C)C#N.
What is the InChIKey of 6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile?
The InChIKey is USZIFJVJUAZQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS/c1-10(8-13)14-7-5-4-6-11(2,3)9-12/h10,13H,4-8H2,1-3H3.
What are the key properties of 6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile?
6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile has a molecular weight of 215.36 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106712669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).