5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile

C13H17ClN2S — CID 79149942

IUPAC5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCSc1ccc(N)c(Cl)c1
InChIInChI=1S/C13H17ClN2S/c1-13(2,9-15)6-3-7-17-10-4-5-12(16)11(14)8-10/h4-5,8H,3,6-7,16H2,1-2H3
InChIKeyISVYLRSDDUZEKO-UHFFFAOYSA-N
MW268.81 g/mol
LogP4.34
Rot. Bonds5

About 5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile

5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile (PubChem CID 79149942) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile
PubChem CID79149942
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCSc1ccc(N)c(Cl)c1
InChIInChI=1S/C13H17ClN2S/c1-13(2,9-15)6-3-7-17-10-4-5-12(16)11(14)8-10/h4-5,8H,3,6-7,16H2,1-2H3
InChIKeyISVYLRSDDUZEKO-UHFFFAOYSA-N
XLogP4.34
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 54.34
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

2-chloro-4-pentylsulfanylaniline
CID 79149939
6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712606
6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712533
6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712588
2-chloro-4-propylsulfanylaniline
CID 79150326
6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712573
2-chloro-4-(3-ethylsulfonylpropylsulfanyl)aniline
CID 79149286
4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65253182
6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106713676
4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65176383
2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline
CID 114472752
2-chloro-4-pent-3-ynylsulfanylaniline
CID 104808113

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile (CID 79149942) is 5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCSc1ccc(N)c(Cl)c1.
What is the InChIKey of 5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile?
The InChIKey is ISVYLRSDDUZEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-13(2,9-15)6-3-7-17-10-4-5-12(16)11(14)8-10/h4-5,8H,3,6-7,16H2,1-2H3.
What are the key properties of 5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile?
5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile has a molecular weight of 268.81 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile is sourced from PubChem (CID 79149942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).