4-[(3-methylimidazol-4-yl)methylsulfanyl]phenol

C11H12N2OS — CID 66141564

IUPAC4-[(3-methylimidazol-4-yl)methylsulfanyl]phenol
SMILESCn1cncc1CSc1ccc(O)cc1
InChIInChI=1S/C11H12N2OS/c1-13-8-12-6-9(13)7-15-11-4-2-10(14)3-5-11/h2-6,8,14H,7H2,1H3
InChIKeyMXXDALCFDHHPND-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.42
Rot. Bonds3

About 4-[(3-methylimidazol-4-yl)methylsulfanyl]phenol

4-[(3-methylimidazol-4-yl)methylsulfanyl]phenol (PubChem CID 66141564) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 4-[(3-methylimidazol-4-yl)methylsulfanyl]phenol.

Molecular Properties

Compound Name4-[(3-methylimidazol-4-yl)methylsulfanyl]phenol
PubChem CID66141564
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name4-[(3-methylimidazol-4-yl)methylsulfanyl]phenol
SMILESCn1cncc1CSc1ccc(O)cc1
InChIInChI=1S/C11H12N2OS/c1-13-8-12-6-9(13)7-15-11-4-2-10(14)3-5-11/h2-6,8,14H,7H2,1H3
InChIKeyMXXDALCFDHHPND-UHFFFAOYSA-N
XLogP2.42
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylimidazol-4-yl)methylsulfanyl]phenol?
The IUPAC name of 4-[(3-methylimidazol-4-yl)methylsulfanyl]phenol (CID 66141564) is 4-[(3-methylimidazol-4-yl)methylsulfanyl]phenol.
What is the SMILES notation for 4-[(3-methylimidazol-4-yl)methylsulfanyl]phenol?
The canonical SMILES for 4-[(3-methylimidazol-4-yl)methylsulfanyl]phenol is Cn1cncc1CSc1ccc(O)cc1.
What is the InChIKey of 4-[(3-methylimidazol-4-yl)methylsulfanyl]phenol?
The InChIKey is MXXDALCFDHHPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-13-8-12-6-9(13)7-15-11-4-2-10(14)3-5-11/h2-6,8,14H,7H2,1H3.
What are the key properties of 4-[(3-methylimidazol-4-yl)methylsulfanyl]phenol?
4-[(3-methylimidazol-4-yl)methylsulfanyl]phenol has a molecular weight of 220.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylimidazol-4-yl)methylsulfanyl]phenol is sourced from PubChem (CID 66141564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).