1-[1-[(4-chlorophenyl)methylsulfanyl]-3,5,5-trimethylhexan-2-yl]imidazole

C19H27ClN2S — CID 171987031

IUPAC1-[1-[(4-chlorophenyl)methylsulfanyl]-3,5,5-trimethylhexan-2-yl]imidazole
SMILESCC(CC(C)(C)C)C(CSCc1ccc(Cl)cc1)n1ccnc1
InChIInChI=1S/C19H27ClN2S/c1-15(11-19(2,3)4)18(22-10-9-21-14-22)13-23-12-16-5-7-17(20)8-6-16/h5-10,14-15,18H,11-13H2,1-4H3
InChIKeyCCUDUSVZCJAZPJ-UHFFFAOYSA-N
MW350.96 g/mol
LogP6.08
Rot. Bonds7

About 1-[1-[(4-chlorophenyl)methylsulfanyl]-3,5,5-trimethylhexan-2-yl]imidazole

1-[1-[(4-chlorophenyl)methylsulfanyl]-3,5,5-trimethylhexan-2-yl]imidazole (PubChem CID 171987031) has the molecular formula C19H27ClN2S and a molecular weight of 350.96 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methylsulfanyl]-3,5,5-trimethylhexan-2-yl]imidazole.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methylsulfanyl]-3,5,5-trimethylhexan-2-yl]imidazole
PubChem CID171987031
Molecular FormulaC19H27ClN2S
Molecular Weight350.96 g/mol
Exact Mass350.16
IUPAC Name1-[1-[(4-chlorophenyl)methylsulfanyl]-3,5,5-trimethylhexan-2-yl]imidazole
SMILESCC(CC(C)(C)C)C(CSCc1ccc(Cl)cc1)n1ccnc1
InChIInChI=1S/C19H27ClN2S/c1-15(11-19(2,3)4)18(22-10-9-21-14-22)13-23-12-16-5-7-17(20)8-6-16/h5-10,14-15,18H,11-13H2,1-4H3
InChIKeyCCUDUSVZCJAZPJ-UHFFFAOYSA-N
XLogP6.08
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.96
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4,4-dimethylpentan-2-yl)imidazole
CID 118984043
(2S)-1-[(4-chlorophenyl)methylsulfanyl]propan-2-amine
CID 104971612
1-[1-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanylpropan-2-yl]imidazole
CID 171986373
1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride
CID 13320313
2-tert-butylsulfanyl-1-(4-chlorophenyl)-2-imidazol-1-ylethanol
CID 46230739
4-(4-chlorophenyl)-3-imidazol-1-ylbutan-2-one;hydrochloride
CID 67157646
5-(4-chlorophenyl)-4-imidazol-1-yl-2,2-dimethyl-3-oxopentanenitrile
CID 13390740
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-methyl-4-(4-methylphenyl)butyl]imidazole
CID 22762829
1-[4-chloro-1-(4-chlorophenoxy)-2-ethoxy-3,3-dimethylbutyl]imidazole
CID 23335433
1-(4-chlorophenoxy)-1-imidazol-1-yl-4,4-dimethylpentan-2-one
CID 122173815
1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole
CID 54114920
1-(4-chlorophenyl)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
CID 57000012

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methylsulfanyl]-3,5,5-trimethylhexan-2-yl]imidazole?
The IUPAC name of 1-[1-[(4-chlorophenyl)methylsulfanyl]-3,5,5-trimethylhexan-2-yl]imidazole (CID 171987031) is 1-[1-[(4-chlorophenyl)methylsulfanyl]-3,5,5-trimethylhexan-2-yl]imidazole.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methylsulfanyl]-3,5,5-trimethylhexan-2-yl]imidazole?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methylsulfanyl]-3,5,5-trimethylhexan-2-yl]imidazole is CC(CC(C)(C)C)C(CSCc1ccc(Cl)cc1)n1ccnc1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methylsulfanyl]-3,5,5-trimethylhexan-2-yl]imidazole?
The InChIKey is CCUDUSVZCJAZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2S/c1-15(11-19(2,3)4)18(22-10-9-21-14-22)13-23-12-16-5-7-17(20)8-6-16/h5-10,14-15,18H,11-13H2,1-4H3.
What are the key properties of 1-[1-[(4-chlorophenyl)methylsulfanyl]-3,5,5-trimethylhexan-2-yl]imidazole?
1-[1-[(4-chlorophenyl)methylsulfanyl]-3,5,5-trimethylhexan-2-yl]imidazole has a molecular weight of 350.96 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methylsulfanyl]-3,5,5-trimethylhexan-2-yl]imidazole is sourced from PubChem (CID 171987031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).