6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile

C14H19ClN2S — CID 106712533

IUPAC6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCSc1ccc(N)cc1Cl
InChIInChI=1S/C14H19ClN2S/c1-14(2,10-16)7-3-4-8-18-13-6-5-11(17)9-12(13)15/h5-6,9H,3-4,7-8,17H2,1-2H3
InChIKeyGZZAETFUCUQNED-UHFFFAOYSA-N
MW282.84 g/mol
LogP4.73
Rot. Bonds6

About 6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile

6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile (PubChem CID 106712533) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
PubChem CID106712533
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCSc1ccc(N)cc1Cl
InChIInChI=1S/C14H19ClN2S/c1-14(2,10-16)7-3-4-8-18-13-6-5-11(17)9-12(13)15/h5-6,9H,3-4,7-8,17H2,1-2H3
InChIKeyGZZAETFUCUQNED-UHFFFAOYSA-N
XLogP4.73
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile
CID 43305535
6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712573
4-butylsulfanyl-3-chloroaniline
CID 43305432
5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 79149942
3-chloro-4-(4-methylpentylsulfanyl)aniline
CID 83159114
5-(4-amino-2-chlorophenyl)sulfanylpentan-1-ol
CID 62229037
4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65253182
3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol
CID 43305115
3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline
CID 115875560
6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712558
4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81181647
1-(4-amino-2-chlorophenyl)sulfanyl-2-methylpropan-2-ol
CID 60884003

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile (CID 106712533) is 6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCSc1ccc(N)cc1Cl.
What is the InChIKey of 6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile?
The InChIKey is GZZAETFUCUQNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-14(2,10-16)7-3-4-8-18-13-6-5-11(17)9-12(13)15/h5-6,9H,3-4,7-8,17H2,1-2H3.
What are the key properties of 6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile?
6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile has a molecular weight of 282.84 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106712533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).