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

C12H14N2OS — CID 66154929

IUPAC4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenol
SMILESCCn1cncc1CSc1ccc(O)cc1
InChIInChI=1S/C12H14N2OS/c1-2-14-9-13-7-10(14)8-16-12-5-3-11(15)4-6-12/h3-7,9,15H,2,8H2,1H3
InChIKeySILXYIYTIAMQEF-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.90
Rot. Bonds4

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

4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenol (PubChem CID 66154929) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenol.

Molecular Properties

Compound Name4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenol
PubChem CID66154929
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenol
SMILESCCn1cncc1CSc1ccc(O)cc1
InChIInChI=1S/C12H14N2OS/c1-2-14-9-13-7-10(14)8-16-12-5-3-11(15)4-6-12/h3-7,9,15H,2,8H2,1H3
InChIKeySILXYIYTIAMQEF-UHFFFAOYSA-N
XLogP2.90
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenol?
The IUPAC name of 4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenol (CID 66154929) is 4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenol.
What is the SMILES notation for 4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenol?
The canonical SMILES for 4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenol is CCn1cncc1CSc1ccc(O)cc1.
What is the InChIKey of 4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenol?
The InChIKey is SILXYIYTIAMQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-2-14-9-13-7-10(14)8-16-12-5-3-11(15)4-6-12/h3-7,9,15H,2,8H2,1H3.
What are the key properties of 4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenol?
4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenol has a molecular weight of 234.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenol is sourced from PubChem (CID 66154929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).