[2-(3-fluoropropylsulfanyl)-3-methylimidazol-4-yl]methanol

C8H13FN2OS — CID 81114843

IUPAC[2-(3-fluoropropylsulfanyl)-3-methylimidazol-4-yl]methanol
SMILESCn1c(CO)cnc1SCCCF
InChIInChI=1S/C8H13FN2OS/c1-11-7(6-12)5-10-8(11)13-4-2-3-9/h5,12H,2-4,6H2,1H3
InChIKeyJIZNPWVMZZVKKY-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.36
Rot. Bonds5

About [2-(3-fluoropropylsulfanyl)-3-methylimidazol-4-yl]methanol

[2-(3-fluoropropylsulfanyl)-3-methylimidazol-4-yl]methanol (PubChem CID 81114843) has the molecular formula C8H13FN2OS and a molecular weight of 204.27 g/mol. Its IUPAC name is [2-(3-fluoropropylsulfanyl)-3-methylimidazol-4-yl]methanol.

Molecular Properties

Compound Name[2-(3-fluoropropylsulfanyl)-3-methylimidazol-4-yl]methanol
PubChem CID81114843
Molecular FormulaC8H13FN2OS
Molecular Weight204.27 g/mol
Exact Mass204.07
IUPAC Name[2-(3-fluoropropylsulfanyl)-3-methylimidazol-4-yl]methanol
SMILESCn1c(CO)cnc1SCCCF
InChIInChI=1S/C8H13FN2OS/c1-11-7(6-12)5-10-8(11)13-4-2-3-9/h5,12H,2-4,6H2,1H3
InChIKeyJIZNPWVMZZVKKY-UHFFFAOYSA-N
XLogP1.36
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoropropylsulfanyl)-3-methylimidazol-4-yl]methanol?
The IUPAC name of [2-(3-fluoropropylsulfanyl)-3-methylimidazol-4-yl]methanol (CID 81114843) is [2-(3-fluoropropylsulfanyl)-3-methylimidazol-4-yl]methanol.
What is the SMILES notation for [2-(3-fluoropropylsulfanyl)-3-methylimidazol-4-yl]methanol?
The canonical SMILES for [2-(3-fluoropropylsulfanyl)-3-methylimidazol-4-yl]methanol is Cn1c(CO)cnc1SCCCF.
What is the InChIKey of [2-(3-fluoropropylsulfanyl)-3-methylimidazol-4-yl]methanol?
The InChIKey is JIZNPWVMZZVKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN2OS/c1-11-7(6-12)5-10-8(11)13-4-2-3-9/h5,12H,2-4,6H2,1H3.
What are the key properties of [2-(3-fluoropropylsulfanyl)-3-methylimidazol-4-yl]methanol?
[2-(3-fluoropropylsulfanyl)-3-methylimidazol-4-yl]methanol has a molecular weight of 204.27 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoropropylsulfanyl)-3-methylimidazol-4-yl]methanol is sourced from PubChem (CID 81114843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).