1-[2,2-bis[(4-methylphenyl)sulfanyl]ethyl]imidazole

C19H20N2S2 — CID 13320315

IUPAC1-[2,2-bis[(4-methylphenyl)sulfanyl]ethyl]imidazole
SMILESCc1ccc(SC(Cn2ccnc2)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C19H20N2S2/c1-15-3-7-17(8-4-15)22-19(13-21-12-11-20-14-21)23-18-9-5-16(2)6-10-18/h3-12,14,19H,13H2,1-2H3
InChIKeyIKFCYHOTXXQGMJ-UHFFFAOYSA-N
MW340.52 g/mol
LogP5.41
Rot. Bonds6

About 1-[2,2-bis[(4-methylphenyl)sulfanyl]ethyl]imidazole

1-[2,2-bis[(4-methylphenyl)sulfanyl]ethyl]imidazole (PubChem CID 13320315) has the molecular formula C19H20N2S2 and a molecular weight of 340.52 g/mol. Its IUPAC name is 1-[2,2-bis[(4-methylphenyl)sulfanyl]ethyl]imidazole.

Molecular Properties

Compound Name1-[2,2-bis[(4-methylphenyl)sulfanyl]ethyl]imidazole
PubChem CID13320315
Molecular FormulaC19H20N2S2
Molecular Weight340.52 g/mol
Exact Mass340.11
IUPAC Name1-[2,2-bis[(4-methylphenyl)sulfanyl]ethyl]imidazole
SMILESCc1ccc(SC(Cn2ccnc2)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C19H20N2S2/c1-15-3-7-17(8-4-15)22-19(13-21-12-11-20-14-21)23-18-9-5-16(2)6-10-18/h3-12,14,19H,13H2,1-2H3
InChIKeyIKFCYHOTXXQGMJ-UHFFFAOYSA-N
XLogP5.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.52
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethyl]imidazole
CID 21402207
1-[4-(4-methylphenyl)-2-[2-(4-methylphenyl)ethyl]butyl]imidazole
CID 70553530
(2R)-1-imidazol-1-yl-3-(4-methylphenoxy)propan-2-ol
CID 40549247
1-[(4-methylphenyl)methyl]imidazole;molecular hydrogen
CID 167543192
1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole
CID 21415296
1-[(4-methylphenoxy)methyl]imidazole
CID 15555875
1-[2,2-bis[(4-methoxyphenyl)methylsulfanyl]ethyl]imidazole
CID 13320333
1-[3-(4-tert-butylphenyl)sulfanyl-2-chloropropyl]imidazole
CID 23311306
1-(2,3-dimethylpentyl)imidazole
CID 91321632
1-[(E)-3-(4-methylphenyl)prop-2-enyl]imidazole
CID 56648448
1-[2-(2,6-dichlorophenyl)sulfanylpropyl]imidazole
CID 71193176
1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride
CID 13320313

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis[(4-methylphenyl)sulfanyl]ethyl]imidazole?
The IUPAC name of 1-[2,2-bis[(4-methylphenyl)sulfanyl]ethyl]imidazole (CID 13320315) is 1-[2,2-bis[(4-methylphenyl)sulfanyl]ethyl]imidazole.
What is the SMILES notation for 1-[2,2-bis[(4-methylphenyl)sulfanyl]ethyl]imidazole?
The canonical SMILES for 1-[2,2-bis[(4-methylphenyl)sulfanyl]ethyl]imidazole is Cc1ccc(SC(Cn2ccnc2)Sc2ccc(C)cc2)cc1.
What is the InChIKey of 1-[2,2-bis[(4-methylphenyl)sulfanyl]ethyl]imidazole?
The InChIKey is IKFCYHOTXXQGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S2/c1-15-3-7-17(8-4-15)22-19(13-21-12-11-20-14-21)23-18-9-5-16(2)6-10-18/h3-12,14,19H,13H2,1-2H3.
What are the key properties of 1-[2,2-bis[(4-methylphenyl)sulfanyl]ethyl]imidazole?
1-[2,2-bis[(4-methylphenyl)sulfanyl]ethyl]imidazole has a molecular weight of 340.52 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis[(4-methylphenyl)sulfanyl]ethyl]imidazole is sourced from PubChem (CID 13320315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).