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

C13H14N2OS — CID 104590592

IUPAC3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenol
SMILESOc1cccc(SCc2cncn2C2CC2)c1
InChIInChI=1S/C13H14N2OS/c16-12-2-1-3-13(6-12)17-8-11-7-14-9-15(11)10-4-5-10/h1-3,6-7,9-10,16H,4-5,8H2
InChIKeyVCWAWFMOWCDVMV-UHFFFAOYSA-N
MW246.34 g/mol
LogP3.22
Rot. Bonds4

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

3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenol (PubChem CID 104590592) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenol.

Molecular Properties

Compound Name3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenol
PubChem CID104590592
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenol
SMILESOc1cccc(SCc2cncn2C2CC2)c1
InChIInChI=1S/C13H14N2OS/c16-12-2-1-3-13(6-12)17-8-11-7-14-9-15(11)10-4-5-10/h1-3,6-7,9-10,16H,4-5,8H2
InChIKeyVCWAWFMOWCDVMV-UHFFFAOYSA-N
XLogP3.22
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenol?
The IUPAC name of 3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenol (CID 104590592) is 3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenol.
What is the SMILES notation for 3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenol?
The canonical SMILES for 3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenol is Oc1cccc(SCc2cncn2C2CC2)c1.
What is the InChIKey of 3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenol?
The InChIKey is VCWAWFMOWCDVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c16-12-2-1-3-13(6-12)17-8-11-7-14-9-15(11)10-4-5-10/h1-3,6-7,9-10,16H,4-5,8H2.
What are the key properties of 3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenol?
3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenol has a molecular weight of 246.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenol is sourced from PubChem (CID 104590592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).