(2S)-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]-1,3-dithiane 1-oxide

C12H13F3OS2 — CID 102263066

IUPAC(2S)-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]-1,3-dithiane 1-oxide
SMILESO=S1CCCS[C@@H]1[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3OS2/c13-12(14,15)10(9-5-2-1-3-6-9)11-17-7-4-8-18(11)16/h1-3,5-6,10-11H,4,7-8H2/t10-,11+,18?/m1/s1
InChIKeyBQWUXSXMHRRANN-UNRMPFGOSA-N
MW294.36 g/mol
LogP3.54
Rot. Bonds2

About (2S)-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]-1,3-dithiane 1-oxide

(2S)-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]-1,3-dithiane 1-oxide (PubChem CID 102263066) has the molecular formula C12H13F3OS2 and a molecular weight of 294.36 g/mol. Its IUPAC name is (2S)-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name(2S)-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]-1,3-dithiane 1-oxide
PubChem CID102263066
Molecular FormulaC12H13F3OS2
Molecular Weight294.36 g/mol
Exact Mass294.04
IUPAC Name(2S)-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]-1,3-dithiane 1-oxide
SMILESO=S1CCCS[C@@H]1[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3OS2/c13-12(14,15)10(9-5-2-1-3-6-9)11-17-7-4-8-18(11)16/h1-3,5-6,10-11H,4,7-8H2/t10-,11+,18?/m1/s1
InChIKeyBQWUXSXMHRRANN-UNRMPFGOSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]-1,3-dithiane 1-oxide?
The IUPAC name of (2S)-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]-1,3-dithiane 1-oxide (CID 102263066) is (2S)-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]-1,3-dithiane 1-oxide.
What is the SMILES notation for (2S)-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]-1,3-dithiane 1-oxide?
The canonical SMILES for (2S)-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]-1,3-dithiane 1-oxide is O=S1CCCS[C@@H]1[C@@H](c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]-1,3-dithiane 1-oxide?
The InChIKey is BQWUXSXMHRRANN-UNRMPFGOSA-N. The full InChI is InChI=1S/C12H13F3OS2/c13-12(14,15)10(9-5-2-1-3-6-9)11-17-7-4-8-18(11)16/h1-3,5-6,10-11H,4,7-8H2/t10-,11+,18?/m1/s1.
What are the key properties of (2S)-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]-1,3-dithiane 1-oxide?
(2S)-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]-1,3-dithiane 1-oxide has a molecular weight of 294.36 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]-1,3-dithiane 1-oxide is sourced from PubChem (CID 102263066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).