6-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanenitrile

C14H19ClN2S — CID 62647233

IUPAC6-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanenitrile
SMILESCNC(C)(C#N)CCCCSc1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2S/c1-14(11-16,17-2)8-3-4-9-18-13-7-5-6-12(15)10-13/h5-7,10,17H,3-4,8-9H2,1-2H3
InChIKeyYKBQOHSVJKSTBW-UHFFFAOYSA-N
MW282.84 g/mol
LogP4.10
Rot. Bonds7

About 6-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanenitrile

6-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanenitrile (PubChem CID 62647233) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 6-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanenitrile.

Molecular Properties

Compound Name6-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanenitrile
PubChem CID62647233
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name6-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanenitrile
SMILESCNC(C)(C#N)CCCCSc1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2S/c1-14(11-16,17-2)8-3-4-9-18-13-7-5-6-12(15)10-13/h5-7,10,17H,3-4,8-9H2,1-2H3
InChIKeyYKBQOHSVJKSTBW-UHFFFAOYSA-N
XLogP4.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 54.10
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

4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile
CID 62647390
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
CID 115480090
2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile
CID 106805278
N-[2-(3-chlorophenyl)sulfanylethyl]-2-methylpropan-2-amine
CID 62647206
2-methyl-2-(methylamino)-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pentanenitrile
CID 106924710
ethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate
CID 62645802
3-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)propan-1-ol
CID 64807962
2-methyl-2-(methylamino)-6-pentylsulfanylhexanenitrile
CID 107754927
6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712606
5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
CID 107781641
5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807484
2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile
CID 63053572

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanenitrile?
The IUPAC name of 6-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanenitrile (CID 62647233) is 6-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanenitrile.
What is the SMILES notation for 6-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanenitrile?
The canonical SMILES for 6-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanenitrile is CNC(C)(C#N)CCCCSc1cccc(Cl)c1.
What is the InChIKey of 6-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanenitrile?
The InChIKey is YKBQOHSVJKSTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-14(11-16,17-2)8-3-4-9-18-13-7-5-6-12(15)10-13/h5-7,10,17H,3-4,8-9H2,1-2H3.
What are the key properties of 6-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanenitrile?
6-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanenitrile has a molecular weight of 282.84 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanenitrile is sourced from PubChem (CID 62647233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).