2-(imidazol-1-ylmethyl)-2-(4-phenylsulfanylphenyl)hexanenitrile

C22H23N3S — CID 54019723

IUPAC2-(imidazol-1-ylmethyl)-2-(4-phenylsulfanylphenyl)hexanenitrile
SMILESCCCCC(C#N)(Cn1ccnc1)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C22H23N3S/c1-2-3-13-22(16-23,17-25-15-14-24-18-25)19-9-11-21(12-10-19)26-20-7-5-4-6-8-20/h4-12,14-15,18H,2-3,13,17H2,1H3
InChIKeyKYCBKOKTDXNTKA-UHFFFAOYSA-N
MW361.51 g/mol
LogP5.69
Rot. Bonds8

About 2-(imidazol-1-ylmethyl)-2-(4-phenylsulfanylphenyl)hexanenitrile

2-(imidazol-1-ylmethyl)-2-(4-phenylsulfanylphenyl)hexanenitrile (PubChem CID 54019723) has the molecular formula C22H23N3S and a molecular weight of 361.51 g/mol. Its IUPAC name is 2-(imidazol-1-ylmethyl)-2-(4-phenylsulfanylphenyl)hexanenitrile.

Molecular Properties

Compound Name2-(imidazol-1-ylmethyl)-2-(4-phenylsulfanylphenyl)hexanenitrile
PubChem CID54019723
Molecular FormulaC22H23N3S
Molecular Weight361.51 g/mol
Exact Mass361.16
IUPAC Name2-(imidazol-1-ylmethyl)-2-(4-phenylsulfanylphenyl)hexanenitrile
SMILESCCCCC(C#N)(Cn1ccnc1)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C22H23N3S/c1-2-3-13-22(16-23,17-25-15-14-24-18-25)19-9-11-21(12-10-19)26-20-7-5-4-6-8-20/h4-12,14-15,18H,2-3,13,17H2,1H3
InChIKeyKYCBKOKTDXNTKA-UHFFFAOYSA-N
XLogP5.69
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)pentanenitrile
CID 23339929
1-imidazol-1-yl-2-methyl-3-(4-phenylsulfanylphenyl)butan-2-ol
CID 20573712
1-(2,2,2-triphenylethyl)imidazole
CID 53325760
2-imidazol-1-yl-1-(4-methylphenyl)-1-phenylethanol
CID 15085528
2-imidazol-1-yl-1-phenyl-1-(4-phenylphenyl)ethanol
CID 13013640
1-imidazol-1-yl-3-methyl-2-phenylbutan-2-ol
CID 178019209
2-phenyl-2-propylpentanenitrile
CID 12754193
1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole
CID 21423844
2-(4-chlorophenyl)-2-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)hexanenitrile
CID 126611640
1-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)heptan-3-ol
CID 22762885
1-[2-naphthalen-1-yl-2,2-bis(phenylsulfanyl)ethyl]imidazole
CID 21323719
1-[2-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)sulfanylhexyl]imidazole
CID 22762814

Frequently Asked Questions

What is the IUPAC name of 2-(imidazol-1-ylmethyl)-2-(4-phenylsulfanylphenyl)hexanenitrile?
The IUPAC name of 2-(imidazol-1-ylmethyl)-2-(4-phenylsulfanylphenyl)hexanenitrile (CID 54019723) is 2-(imidazol-1-ylmethyl)-2-(4-phenylsulfanylphenyl)hexanenitrile.
What is the SMILES notation for 2-(imidazol-1-ylmethyl)-2-(4-phenylsulfanylphenyl)hexanenitrile?
The canonical SMILES for 2-(imidazol-1-ylmethyl)-2-(4-phenylsulfanylphenyl)hexanenitrile is CCCCC(C#N)(Cn1ccnc1)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 2-(imidazol-1-ylmethyl)-2-(4-phenylsulfanylphenyl)hexanenitrile?
The InChIKey is KYCBKOKTDXNTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3S/c1-2-3-13-22(16-23,17-25-15-14-24-18-25)19-9-11-21(12-10-19)26-20-7-5-4-6-8-20/h4-12,14-15,18H,2-3,13,17H2,1H3.
What are the key properties of 2-(imidazol-1-ylmethyl)-2-(4-phenylsulfanylphenyl)hexanenitrile?
2-(imidazol-1-ylmethyl)-2-(4-phenylsulfanylphenyl)hexanenitrile has a molecular weight of 361.51 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(imidazol-1-ylmethyl)-2-(4-phenylsulfanylphenyl)hexanenitrile is sourced from PubChem (CID 54019723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).