4-[3-(2-methylsulfanylimidazol-1-yl)propyl]phenol

C13H16N2OS — CID 15124069

IUPAC4-[3-(2-methylsulfanylimidazol-1-yl)propyl]phenol
SMILESCSc1nccn1CCCc1ccc(O)cc1
InChIInChI=1S/C13H16N2OS/c1-17-13-14-8-10-15(13)9-2-3-11-4-6-12(16)7-5-11/h4-8,10,16H,2-3,9H2,1H3
InChIKeyFTHPDRBDOHFONJ-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.94
Rot. Bonds5

About 4-[3-(2-methylsulfanylimidazol-1-yl)propyl]phenol

4-[3-(2-methylsulfanylimidazol-1-yl)propyl]phenol (PubChem CID 15124069) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-[3-(2-methylsulfanylimidazol-1-yl)propyl]phenol.

Molecular Properties

Compound Name4-[3-(2-methylsulfanylimidazol-1-yl)propyl]phenol
PubChem CID15124069
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name4-[3-(2-methylsulfanylimidazol-1-yl)propyl]phenol
SMILESCSc1nccn1CCCc1ccc(O)cc1
InChIInChI=1S/C13H16N2OS/c1-17-13-14-8-10-15(13)9-2-3-11-4-6-12(16)7-5-11/h4-8,10,16H,2-3,9H2,1H3
InChIKeyFTHPDRBDOHFONJ-UHFFFAOYSA-N
XLogP2.94
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylsulfanylimidazol-1-yl)propyl]phenol?
The IUPAC name of 4-[3-(2-methylsulfanylimidazol-1-yl)propyl]phenol (CID 15124069) is 4-[3-(2-methylsulfanylimidazol-1-yl)propyl]phenol.
What is the SMILES notation for 4-[3-(2-methylsulfanylimidazol-1-yl)propyl]phenol?
The canonical SMILES for 4-[3-(2-methylsulfanylimidazol-1-yl)propyl]phenol is CSc1nccn1CCCc1ccc(O)cc1.
What is the InChIKey of 4-[3-(2-methylsulfanylimidazol-1-yl)propyl]phenol?
The InChIKey is FTHPDRBDOHFONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-17-13-14-8-10-15(13)9-2-3-11-4-6-12(16)7-5-11/h4-8,10,16H,2-3,9H2,1H3.
What are the key properties of 4-[3-(2-methylsulfanylimidazol-1-yl)propyl]phenol?
4-[3-(2-methylsulfanylimidazol-1-yl)propyl]phenol has a molecular weight of 248.35 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylsulfanylimidazol-1-yl)propyl]phenol is sourced from PubChem (CID 15124069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).