6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile

C14H19NOS — CID 106713676

IUPAC6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCSc1ccc(O)cc1
InChIInChI=1S/C14H19NOS/c1-14(2,11-15)9-3-4-10-17-13-7-5-12(16)6-8-13/h5-8,16H,3-4,9-10H2,1-2H3
InChIKeyVRBLTSPWLYDRTL-UHFFFAOYSA-N
MW249.38 g/mol
LogP4.20
Rot. Bonds6

About 6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile

6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile (PubChem CID 106713676) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
PubChem CID106713676
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCSc1ccc(O)cc1
InChIInChI=1S/C14H19NOS/c1-14(2,11-15)9-3-4-10-17-13-7-5-12(16)6-8-13/h5-8,16H,3-4,9-10H2,1-2H3
InChIKeyVRBLTSPWLYDRTL-UHFFFAOYSA-N
XLogP4.20
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 54.20
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-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714624
6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712580
2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid
CID 106708527
6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712588
6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712606
6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714604
5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 79149942
4-(3,3-difluorobutylsulfanyl)phenol
CID 84683808
4-(4-pentylsulfanylphenyl)phenol
CID 70386917
6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712573
5-[(4-hydroxyphenyl)methylamino]-2,2-dimethylpentanenitrile
CID 114331783
6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712533

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile (CID 106713676) is 6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCSc1ccc(O)cc1.
What is the InChIKey of 6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile?
The InChIKey is VRBLTSPWLYDRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-14(2,11-15)9-3-4-10-17-13-7-5-12(16)6-8-13/h5-8,16H,3-4,9-10H2,1-2H3.
What are the key properties of 6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile?
6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile has a molecular weight of 249.38 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).