4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenol

C13H16N2OS — CID 66154617

IUPAC4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenol
SMILESCC(C)n1cncc1CSc1ccc(O)cc1
InChIInChI=1S/C13H16N2OS/c1-10(2)15-9-14-7-11(15)8-17-13-5-3-12(16)4-6-13/h3-7,9-10,16H,8H2,1-2H3
InChIKeyHHHGLWXMBYOHPN-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.46
Rot. Bonds4

About 4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenol

4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenol (PubChem CID 66154617) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenol.

Molecular Properties

Compound Name4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenol
PubChem CID66154617
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenol
SMILESCC(C)n1cncc1CSc1ccc(O)cc1
InChIInChI=1S/C13H16N2OS/c1-10(2)15-9-14-7-11(15)8-17-13-5-3-12(16)4-6-13/h3-7,9-10,16H,8H2,1-2H3
InChIKeyHHHGLWXMBYOHPN-UHFFFAOYSA-N
XLogP3.46
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenol?
The IUPAC name of 4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenol (CID 66154617) is 4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenol.
What is the SMILES notation for 4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenol?
The canonical SMILES for 4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenol is CC(C)n1cncc1CSc1ccc(O)cc1.
What is the InChIKey of 4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenol?
The InChIKey is HHHGLWXMBYOHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-10(2)15-9-14-7-11(15)8-17-13-5-3-12(16)4-6-13/h3-7,9-10,16H,8H2,1-2H3.
What are the key properties of 4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenol?
4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenol has a molecular weight of 248.35 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenol is sourced from PubChem (CID 66154617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).