6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile

C11H21NOS — CID 106712657

IUPAC6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCSCCCO
InChIInChI=1S/C11H21NOS/c1-11(2,10-12)6-3-4-8-14-9-5-7-13/h13H,3-9H2,1-2H3
InChIKeyVDADOMKDAQTSGS-UHFFFAOYSA-N
MW215.36 g/mol
LogP2.82
Rot. Bonds8

About 6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile

6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile (PubChem CID 106712657) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is 6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile
PubChem CID106712657
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC Name6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCSCCCO
InChIInChI=1S/C11H21NOS/c1-11(2,10-12)6-3-4-8-14-9-5-7-13/h13H,3-9H2,1-2H3
InChIKeyVDADOMKDAQTSGS-UHFFFAOYSA-N
XLogP2.82
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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

4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile
CID 106310264
6-[2-(dimethylamino)ethylsulfanyl]-2,2-dimethylhexanenitrile
CID 106712664
6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propylamino)hexanenitrile
CID 66128529
6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712656
6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712545
6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712669
methyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate
CID 106710677
2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile
CID 65257823
5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile
CID 66233474
2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile
CID 106832432
4-(6-hydroxyhexylamino)-2,2-dimethylbutanenitrile
CID 107851566
5-[ethyl(3-hydroxypropyl)amino]-2,2-dimethylpentanenitrile
CID 115672467

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile (CID 106712657) is 6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCSCCCO.
What is the InChIKey of 6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile?
The InChIKey is VDADOMKDAQTSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS/c1-11(2,10-12)6-3-4-8-14-9-5-7-13/h13H,3-9H2,1-2H3.
What are the key properties of 6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile?
6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile has a molecular weight of 215.36 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106712657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).