[2-(3-methylbutylsulfanyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]methanol

C17H24N2OS — CID 18589599

IUPAC[2-(3-methylbutylsulfanyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]methanol
SMILESCc1ccc(Cn2c(CO)cnc2SCCC(C)C)cc1
InChIInChI=1S/C17H24N2OS/c1-13(2)8-9-21-17-18-10-16(12-20)19(17)11-15-6-4-14(3)5-7-15/h4-7,10,13,20H,8-9,11-12H2,1-3H3
InChIKeyWTGHRVWWDOEHIT-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.87
Rot. Bonds7

About [2-(3-methylbutylsulfanyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]methanol

[2-(3-methylbutylsulfanyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]methanol (PubChem CID 18589599) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is [2-(3-methylbutylsulfanyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]methanol.

Molecular Properties

Compound Name[2-(3-methylbutylsulfanyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]methanol
PubChem CID18589599
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name[2-(3-methylbutylsulfanyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]methanol
SMILESCc1ccc(Cn2c(CO)cnc2SCCC(C)C)cc1
InChIInChI=1S/C17H24N2OS/c1-13(2)8-9-21-17-18-10-16(12-20)19(17)11-15-6-4-14(3)5-7-15/h4-7,10,13,20H,8-9,11-12H2,1-3H3
InChIKeyWTGHRVWWDOEHIT-UHFFFAOYSA-N
XLogP3.87
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylsulfanyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]methanol?
The IUPAC name of [2-(3-methylbutylsulfanyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]methanol (CID 18589599) is [2-(3-methylbutylsulfanyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]methanol.
What is the SMILES notation for [2-(3-methylbutylsulfanyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]methanol?
The canonical SMILES for [2-(3-methylbutylsulfanyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]methanol is Cc1ccc(Cn2c(CO)cnc2SCCC(C)C)cc1.
What is the InChIKey of [2-(3-methylbutylsulfanyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]methanol?
The InChIKey is WTGHRVWWDOEHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-13(2)8-9-21-17-18-10-16(12-20)19(17)11-15-6-4-14(3)5-7-15/h4-7,10,13,20H,8-9,11-12H2,1-3H3.
What are the key properties of [2-(3-methylbutylsulfanyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]methanol?
[2-(3-methylbutylsulfanyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]methanol has a molecular weight of 304.46 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylsulfanyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]methanol is sourced from PubChem (CID 18589599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).