3-[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol

C12H15F3O2S — CID 107772317

IUPAC3-[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1ccc(CO)cc1C(F)(F)F
InChIInChI=1S/C12H15F3O2S/c1-7(17)8(2)18-11-4-3-9(6-16)5-10(11)12(13,14)15/h3-5,7-8,16-17H,6H2,1-2H3
InChIKeyYPUPIINVULFJFR-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.06
Rot. Bonds4

About 3-[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol

3-[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol (PubChem CID 107772317) has the molecular formula C12H15F3O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol
PubChem CID107772317
Molecular FormulaC12H15F3O2S
Molecular Weight280.31 g/mol
Exact Mass280.07
IUPAC Name3-[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1ccc(CO)cc1C(F)(F)F
InChIInChI=1S/C12H15F3O2S/c1-7(17)8(2)18-11-4-3-9(6-16)5-10(11)12(13,14)15/h3-5,7-8,16-17H,6H2,1-2H3
InChIKeyYPUPIINVULFJFR-UHFFFAOYSA-N
XLogP3.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol?
The IUPAC name of 3-[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol (CID 107772317) is 3-[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol is CC(O)C(C)Sc1ccc(CO)cc1C(F)(F)F.
What is the InChIKey of 3-[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol?
The InChIKey is YPUPIINVULFJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O2S/c1-7(17)8(2)18-11-4-3-9(6-16)5-10(11)12(13,14)15/h3-5,7-8,16-17H,6H2,1-2H3.
What are the key properties of 3-[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol?
3-[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol has a molecular weight of 280.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol is sourced from PubChem (CID 107772317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).