6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile

C14H17Cl2NS — CID 106712573

IUPAC6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H17Cl2NS/c1-14(2,10-17)7-3-4-8-18-13-9-11(15)5-6-12(13)16/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyLXPFEXVTCXQLMF-UHFFFAOYSA-N
MW302.27 g/mol
LogP5.81
Rot. Bonds6

About 6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile

6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile (PubChem CID 106712573) has the molecular formula C14H17Cl2NS and a molecular weight of 302.27 g/mol. Its IUPAC name is 6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
PubChem CID106712573
Molecular FormulaC14H17Cl2NS
Molecular Weight302.27 g/mol
Exact Mass301.05
IUPAC Name6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H17Cl2NS/c1-14(2,10-17)7-3-4-8-18-13-9-11(15)5-6-12(13)16/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyLXPFEXVTCXQLMF-UHFFFAOYSA-N
XLogP5.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.27
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712533
5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 65257227
4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65253182
6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712606
5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 79149942
5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile
CID 65263232
6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712588
6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106713676
3-(2,5-dichlorophenyl)sulfanyl-N-ethylpropan-1-amine
CID 61386021
6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712558
6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714624
5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine
CID 64620648

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile (CID 106712573) is 6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCSc1cc(Cl)ccc1Cl.
What is the InChIKey of 6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile?
The InChIKey is LXPFEXVTCXQLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NS/c1-14(2,10-17)7-3-4-8-18-13-9-11(15)5-6-12(13)16/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile?
6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile has a molecular weight of 302.27 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106712573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).