6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile

C12H23NOS — CID 106712656

IUPAC6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
SMILESCC(CCO)SCCCCC(C)(C)C#N
InChIInChI=1S/C12H23NOS/c1-11(6-8-14)15-9-5-4-7-12(2,3)10-13/h11,14H,4-9H2,1-3H3
InChIKeyYEYPMZKRVOJCEF-UHFFFAOYSA-N
MW229.39 g/mol
LogP3.21
Rot. Bonds8

About 6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile

6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile (PubChem CID 106712656) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
PubChem CID106712656
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
SMILESCC(CCO)SCCCCC(C)(C)C#N
InChIInChI=1S/C12H23NOS/c1-11(6-8-14)15-9-5-4-7-12(2,3)10-13/h11,14H,4-9H2,1-3H3
InChIKeyYEYPMZKRVOJCEF-UHFFFAOYSA-N
XLogP3.21
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712669
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
3-pent-4-ynylsulfanylbutan-1-ol
CID 115871072
5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile
CID 66233474
3-(3-methoxy-3-methylbutyl)sulfanylbutan-1-ol
CID 103034816
6-[2-hydroxyethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile
CID 106709935
6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714624
5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 66138640
2-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile
CID 66137296

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile (CID 106712656) is 6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile is CC(CCO)SCCCCC(C)(C)C#N.
What is the InChIKey of 6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile?
The InChIKey is YEYPMZKRVOJCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-11(6-8-14)15-9-5-4-7-12(2,3)10-13/h11,14H,4-9H2,1-3H3.
What are the key properties of 6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile?
6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile has a molecular weight of 229.39 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106712656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).