6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile

C16H24N2OS — CID 106712558

IUPAC6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
SMILESCCOc1ccc(N)c(SCCCCC(C)(C)C#N)c1
InChIInChI=1S/C16H24N2OS/c1-4-19-13-7-8-14(18)15(11-13)20-10-6-5-9-16(2,3)12-17/h7-8,11H,4-6,9-10,18H2,1-3H3
InChIKeySAHHWHVYZOMMCF-UHFFFAOYSA-N
MW292.45 g/mol
LogP4.48
Rot. Bonds8

About 6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile

6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile (PubChem CID 106712558) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
PubChem CID106712558
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
SMILESCCOc1ccc(N)c(SCCCCC(C)(C)C#N)c1
InChIInChI=1S/C16H24N2OS/c1-4-19-13-7-8-14(18)15(11-13)20-10-6-5-9-16(2,3)12-17/h7-8,11H,4-6,9-10,18H2,1-3H3
InChIKeySAHHWHVYZOMMCF-UHFFFAOYSA-N
XLogP4.48
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile (CID 106712558) is 6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile is CCOc1ccc(N)c(SCCCCC(C)(C)C#N)c1.
What is the InChIKey of 6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile?
The InChIKey is SAHHWHVYZOMMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-4-19-13-7-8-14(18)15(11-13)20-10-6-5-9-16(2,3)12-17/h7-8,11H,4-6,9-10,18H2,1-3H3.
What are the key properties of 6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile?
6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile has a molecular weight of 292.45 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106712558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).