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

C13H16N2OS — CID 66153229

IUPAC4-[(3-propylimidazol-4-yl)methylsulfanyl]phenol
SMILESCCCn1cncc1CSc1ccc(O)cc1
InChIInChI=1S/C13H16N2OS/c1-2-7-15-10-14-8-11(15)9-17-13-5-3-12(16)4-6-13/h3-6,8,10,16H,2,7,9H2,1H3
InChIKeyVMJZXBZSXKJKIN-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.29
Rot. Bonds5

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

4-[(3-propylimidazol-4-yl)methylsulfanyl]phenol (PubChem CID 66153229) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-[(3-propylimidazol-4-yl)methylsulfanyl]phenol.

Molecular Properties

Compound Name4-[(3-propylimidazol-4-yl)methylsulfanyl]phenol
PubChem CID66153229
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name4-[(3-propylimidazol-4-yl)methylsulfanyl]phenol
SMILESCCCn1cncc1CSc1ccc(O)cc1
InChIInChI=1S/C13H16N2OS/c1-2-7-15-10-14-8-11(15)9-17-13-5-3-12(16)4-6-13/h3-6,8,10,16H,2,7,9H2,1H3
InChIKeyVMJZXBZSXKJKIN-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-propylimidazol-4-yl)methylsulfanyl]phenol?
The IUPAC name of 4-[(3-propylimidazol-4-yl)methylsulfanyl]phenol (CID 66153229) is 4-[(3-propylimidazol-4-yl)methylsulfanyl]phenol.
What is the SMILES notation for 4-[(3-propylimidazol-4-yl)methylsulfanyl]phenol?
The canonical SMILES for 4-[(3-propylimidazol-4-yl)methylsulfanyl]phenol is CCCn1cncc1CSc1ccc(O)cc1.
What is the InChIKey of 4-[(3-propylimidazol-4-yl)methylsulfanyl]phenol?
The InChIKey is VMJZXBZSXKJKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-7-15-10-14-8-11(15)9-17-13-5-3-12(16)4-6-13/h3-6,8,10,16H,2,7,9H2,1H3.
What are the key properties of 4-[(3-propylimidazol-4-yl)methylsulfanyl]phenol?
4-[(3-propylimidazol-4-yl)methylsulfanyl]phenol has a molecular weight of 248.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-propylimidazol-4-yl)methylsulfanyl]phenol is sourced from PubChem (CID 66153229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).