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

C15H21NOS — CID 106712580

IUPAC6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
SMILESCOc1ccc(SCCCCC(C)(C)C#N)cc1
InChIInChI=1S/C15H21NOS/c1-15(2,12-16)10-4-5-11-18-14-8-6-13(17-3)7-9-14/h6-9H,4-5,10-11H2,1-3H3
InChIKeyWWHSCXKMMQMZJB-UHFFFAOYSA-N
MW263.41 g/mol
LogP4.51
Rot. Bonds7

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

6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile (PubChem CID 106712580) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
PubChem CID106712580
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
SMILESCOc1ccc(SCCCCC(C)(C)C#N)cc1
InChIInChI=1S/C15H21NOS/c1-15(2,12-16)10-4-5-11-18-14-8-6-13(17-3)7-9-14/h6-9H,4-5,10-11H2,1-3H3
InChIKeyWWHSCXKMMQMZJB-UHFFFAOYSA-N
XLogP4.51
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Methoxy-4-(methylthio)benzene
CID 15885
4-(Butylthio)-2-methoxybenzonitrile
CID 44564582
4-(Isopropylthio)-2-methoxybenzonitrile
CID 44157042
2-Methoxy-4-(propylthio)benzonitrile
CID 44564581
4-[(4-Methoxybenzyl)thio]benzonitrile
CID 59601689
4-(Isopentylthio)-2-methoxybenzonitrile
CID 44564585
(E)-3-((4-Methoxyphenyl)sulfonyl)acrylonitrile
CID 12359752
Thiocyanic acid, 4-methoxyphenyl ester
CID 1277672
(Z)-3-(4-methoxyphenyl)sulfonylprop-2-enenitrile
CID 124632418
1-(4-Methoxyphenyl)thian-1-ium
CID 2837405
Triethylamine, 2-((p-methoxyphenyl)thio)-, hydrochloride
CID 3066135
2-[4-(Trifluoromethoxy)phenyl]sulfanylacetonitrile
CID 2820698

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile (CID 106712580) is 6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile is COc1ccc(SCCCCC(C)(C)C#N)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile?
The InChIKey is WWHSCXKMMQMZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-15(2,12-16)10-4-5-11-18-14-8-6-13(17-3)7-9-14/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile?
6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile has a molecular weight of 263.41 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106712580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).