3-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]-5-methylphenol

C14H18N2OS — CID 118300434

IUPAC3-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]-5-methylphenol
SMILESCCn1cnc(CSc2cc(C)cc(O)c2)c1C
InChIInChI=1S/C14H18N2OS/c1-4-16-9-15-14(11(16)3)8-18-13-6-10(2)5-12(17)7-13/h5-7,9,17H,4,8H2,1-3H3
InChIKeyWJEMRPRVKQCXTR-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.52
Rot. Bonds4

About 3-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]-5-methylphenol

3-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]-5-methylphenol (PubChem CID 118300434) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]-5-methylphenol.

Molecular Properties

Compound Name3-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]-5-methylphenol
PubChem CID118300434
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name3-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]-5-methylphenol
SMILESCCn1cnc(CSc2cc(C)cc(O)c2)c1C
InChIInChI=1S/C14H18N2OS/c1-4-16-9-15-14(11(16)3)8-18-13-6-10(2)5-12(17)7-13/h5-7,9,17H,4,8H2,1-3H3
InChIKeyWJEMRPRVKQCXTR-UHFFFAOYSA-N
XLogP3.52
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]-5-methylphenol?
The IUPAC name of 3-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]-5-methylphenol (CID 118300434) is 3-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]-5-methylphenol.
What is the SMILES notation for 3-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]-5-methylphenol?
The canonical SMILES for 3-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]-5-methylphenol is CCn1cnc(CSc2cc(C)cc(O)c2)c1C.
What is the InChIKey of 3-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]-5-methylphenol?
The InChIKey is WJEMRPRVKQCXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-4-16-9-15-14(11(16)3)8-18-13-6-10(2)5-12(17)7-13/h5-7,9,17H,4,8H2,1-3H3.
What are the key properties of 3-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]-5-methylphenol?
3-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]-5-methylphenol has a molecular weight of 262.38 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]-5-methylphenol is sourced from PubChem (CID 118300434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).