2-fluoro-1-[(5-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-sulfanylbutan-1-ol

C12H21FO2S — CID 91379355

IUPAC2-fluoro-1-[(5-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-sulfanylbutan-1-ol
SMILESCCC(F)(S)C(O)OC1CC2CC1CC2C
InChIInChI=1S/C12H21FO2S/c1-3-12(13,16)11(14)15-10-6-8-5-9(10)4-7(8)2/h7-11,14,16H,3-6H2,1-2H3
InChIKeyDOLRBIXVKIYKCS-UHFFFAOYSA-N
MW248.36 g/mol
LogP2.76
Rot. Bonds4

About 2-fluoro-1-[(5-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-sulfanylbutan-1-ol

2-fluoro-1-[(5-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-sulfanylbutan-1-ol (PubChem CID 91379355) has the molecular formula C12H21FO2S and a molecular weight of 248.36 g/mol. Its IUPAC name is 2-fluoro-1-[(5-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-sulfanylbutan-1-ol.

Molecular Properties

Compound Name2-fluoro-1-[(5-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-sulfanylbutan-1-ol
PubChem CID91379355
Molecular FormulaC12H21FO2S
Molecular Weight248.36 g/mol
Exact Mass248.12
IUPAC Name2-fluoro-1-[(5-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-sulfanylbutan-1-ol
SMILESCCC(F)(S)C(O)OC1CC2CC1CC2C
InChIInChI=1S/C12H21FO2S/c1-3-12(13,16)11(14)15-10-6-8-5-9(10)4-7(8)2/h7-11,14,16H,3-6H2,1-2H3
InChIKeyDOLRBIXVKIYKCS-UHFFFAOYSA-N
XLogP2.76
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(5-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-sulfanylbutan-1-ol?
The IUPAC name of 2-fluoro-1-[(5-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-sulfanylbutan-1-ol (CID 91379355) is 2-fluoro-1-[(5-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-sulfanylbutan-1-ol.
What is the SMILES notation for 2-fluoro-1-[(5-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-sulfanylbutan-1-ol?
The canonical SMILES for 2-fluoro-1-[(5-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-sulfanylbutan-1-ol is CCC(F)(S)C(O)OC1CC2CC1CC2C.
What is the InChIKey of 2-fluoro-1-[(5-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-sulfanylbutan-1-ol?
The InChIKey is DOLRBIXVKIYKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO2S/c1-3-12(13,16)11(14)15-10-6-8-5-9(10)4-7(8)2/h7-11,14,16H,3-6H2,1-2H3.
What are the key properties of 2-fluoro-1-[(5-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-sulfanylbutan-1-ol?
2-fluoro-1-[(5-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-sulfanylbutan-1-ol has a molecular weight of 248.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(5-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-sulfanylbutan-1-ol is sourced from PubChem (CID 91379355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).