2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide

C19H19F3O2S2 — CID 102424915

IUPAC2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide
SMILESCOc1ccc(C(c2ccc(C(F)(F)F)cc2)C2SCCCS2=O)cc1
InChIInChI=1S/C19H19F3O2S2/c1-24-16-9-5-14(6-10-16)17(18-25-11-2-12-26(18)23)13-3-7-15(8-4-13)19(20,21)22/h3-10,17-18H,2,11-12H2,1H3
InChIKeyBKTHWCYORXWMRE-UHFFFAOYSA-N
MW400.49 g/mol
LogP5.06
Rot. Bonds4

About 2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide

2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide (PubChem CID 102424915) has the molecular formula C19H19F3O2S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide
PubChem CID102424915
Molecular FormulaC19H19F3O2S2
Molecular Weight400.49 g/mol
Exact Mass400.08
IUPAC Name2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide
SMILESCOc1ccc(C(c2ccc(C(F)(F)F)cc2)C2SCCCS2=O)cc1
InChIInChI=1S/C19H19F3O2S2/c1-24-16-9-5-14(6-10-16)17(18-25-11-2-12-26(18)23)13-3-7-15(8-4-13)19(20,21)22/h3-10,17-18H,2,11-12H2,1H3
InChIKeyBKTHWCYORXWMRE-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(S)-phenyl-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide
CID 102393637
(S)-[(1R,3R)-1,3-dioxo-1,3-dithiolan-2-yl]-(4-methoxyphenyl)methanol
CID 10754804
4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline
CID 11133829
(1R,2R)-N,N'-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 46223762
2,2,2-trifluoro-1-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 175254129
(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 164523189
2-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]furan
CID 132514370
2-(4-methoxyphenyl)-5-[4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]thiophene
CID 46181810
(4-methoxyphenyl)-[2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]phosphanyl]ethyl]-[4-(trifluoromethyl)phenyl]phosphane
CID 101475739
2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1,3-dioxolane
CID 102599381
1-[(1S)-1-methoxyethyl]-4-(trifluoromethyl)benzene
CID 71379545
(2S)-2-(4-methoxyphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 9168217

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide?
The IUPAC name of 2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide (CID 102424915) is 2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide.
What is the SMILES notation for 2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide?
The canonical SMILES for 2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide is COc1ccc(C(c2ccc(C(F)(F)F)cc2)C2SCCCS2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide?
The InChIKey is BKTHWCYORXWMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O2S2/c1-24-16-9-5-14(6-10-16)17(18-25-11-2-12-26(18)23)13-3-7-15(8-4-13)19(20,21)22/h3-10,17-18H,2,11-12H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide?
2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide has a molecular weight of 400.49 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide is sourced from PubChem (CID 102424915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).