(3-benzyl-2-prop-2-enylsulfanylimidazol-4-yl)methanol

C14H16N2OS — CID 3849965

IUPAC(3-benzyl-2-prop-2-enylsulfanylimidazol-4-yl)methanol
SMILESC=CCSc1ncc(CO)n1Cc1ccccc1
InChIInChI=1S/C14H16N2OS/c1-2-8-18-14-15-9-13(11-17)16(14)10-12-6-4-3-5-7-12/h2-7,9,17H,1,8,10-11H2
InChIKeyZSRPEHIUFWGZOU-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.70
Rot. Bonds6

About (3-benzyl-2-prop-2-enylsulfanylimidazol-4-yl)methanol

(3-benzyl-2-prop-2-enylsulfanylimidazol-4-yl)methanol (PubChem CID 3849965) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is (3-benzyl-2-prop-2-enylsulfanylimidazol-4-yl)methanol.

Molecular Properties

Compound Name(3-benzyl-2-prop-2-enylsulfanylimidazol-4-yl)methanol
PubChem CID3849965
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name(3-benzyl-2-prop-2-enylsulfanylimidazol-4-yl)methanol
SMILESC=CCSc1ncc(CO)n1Cc1ccccc1
InChIInChI=1S/C14H16N2OS/c1-2-8-18-14-15-9-13(11-17)16(14)10-12-6-4-3-5-7-12/h2-7,9,17H,1,8,10-11H2
InChIKeyZSRPEHIUFWGZOU-UHFFFAOYSA-N
XLogP2.70
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2-prop-2-enylsulfanylimidazol-4-yl)methanol?
The IUPAC name of (3-benzyl-2-prop-2-enylsulfanylimidazol-4-yl)methanol (CID 3849965) is (3-benzyl-2-prop-2-enylsulfanylimidazol-4-yl)methanol.
What is the SMILES notation for (3-benzyl-2-prop-2-enylsulfanylimidazol-4-yl)methanol?
The canonical SMILES for (3-benzyl-2-prop-2-enylsulfanylimidazol-4-yl)methanol is C=CCSc1ncc(CO)n1Cc1ccccc1.
What is the InChIKey of (3-benzyl-2-prop-2-enylsulfanylimidazol-4-yl)methanol?
The InChIKey is ZSRPEHIUFWGZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-2-8-18-14-15-9-13(11-17)16(14)10-12-6-4-3-5-7-12/h2-7,9,17H,1,8,10-11H2.
What are the key properties of (3-benzyl-2-prop-2-enylsulfanylimidazol-4-yl)methanol?
(3-benzyl-2-prop-2-enylsulfanylimidazol-4-yl)methanol has a molecular weight of 260.36 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2-prop-2-enylsulfanylimidazol-4-yl)methanol is sourced from PubChem (CID 3849965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).