1-(1,3-dithian-2-yl)-2,2,2-trifluoro-1-phenylethanol

C12H13F3OS2 — CID 14338624

IUPAC1-(1,3-dithian-2-yl)-2,2,2-trifluoro-1-phenylethanol
SMILESOC(c1ccccc1)(C1SCCCS1)C(F)(F)F
InChIInChI=1S/C12H13F3OS2/c13-12(14,15)11(16,9-5-2-1-3-6-9)10-17-7-4-8-18-10/h1-3,5-6,10,16H,4,7-8H2
InChIKeyUWEOHMWNWYTSBD-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.63
Rot. Bonds2

About 1-(1,3-dithian-2-yl)-2,2,2-trifluoro-1-phenylethanol

1-(1,3-dithian-2-yl)-2,2,2-trifluoro-1-phenylethanol (PubChem CID 14338624) has the molecular formula C12H13F3OS2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-(1,3-dithian-2-yl)-2,2,2-trifluoro-1-phenylethanol.

Molecular Properties

Compound Name1-(1,3-dithian-2-yl)-2,2,2-trifluoro-1-phenylethanol
PubChem CID14338624
Molecular FormulaC12H13F3OS2
Molecular Weight294.36 g/mol
Exact Mass294.04
IUPAC Name1-(1,3-dithian-2-yl)-2,2,2-trifluoro-1-phenylethanol
SMILESOC(c1ccccc1)(C1SCCCS1)C(F)(F)F
InChIInChI=1S/C12H13F3OS2/c13-12(14,15)11(16,9-5-2-1-3-6-9)10-17-7-4-8-18-10/h1-3,5-6,10,16H,4,7-8H2
InChIKeyUWEOHMWNWYTSBD-UHFFFAOYSA-N
XLogP3.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithian-2-yl)-2,2,2-trifluoro-1-phenylethanol?
The IUPAC name of 1-(1,3-dithian-2-yl)-2,2,2-trifluoro-1-phenylethanol (CID 14338624) is 1-(1,3-dithian-2-yl)-2,2,2-trifluoro-1-phenylethanol.
What is the SMILES notation for 1-(1,3-dithian-2-yl)-2,2,2-trifluoro-1-phenylethanol?
The canonical SMILES for 1-(1,3-dithian-2-yl)-2,2,2-trifluoro-1-phenylethanol is OC(c1ccccc1)(C1SCCCS1)C(F)(F)F.
What is the InChIKey of 1-(1,3-dithian-2-yl)-2,2,2-trifluoro-1-phenylethanol?
The InChIKey is UWEOHMWNWYTSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3OS2/c13-12(14,15)11(16,9-5-2-1-3-6-9)10-17-7-4-8-18-10/h1-3,5-6,10,16H,4,7-8H2.
What are the key properties of 1-(1,3-dithian-2-yl)-2,2,2-trifluoro-1-phenylethanol?
1-(1,3-dithian-2-yl)-2,2,2-trifluoro-1-phenylethanol has a molecular weight of 294.36 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithian-2-yl)-2,2,2-trifluoro-1-phenylethanol is sourced from PubChem (CID 14338624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).