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

C18H17F3OS2 — CID 102393637

IUPAC(2S)-2-[(S)-phenyl-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide
SMILESO=S1CCCS[C@@H]1C(c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3OS2/c19-18(20,21)15-9-7-14(8-10-15)16(13-5-2-1-3-6-13)17-23-11-4-12-24(17)22/h1-3,5-10,16-17H,4,11-12H2/t16?,17-,24?/m0/s1
InChIKeyLJBBYVMVLSKPKA-COYMHYPVSA-N
MW370.46 g/mol
LogP5.05
Rot. Bonds3

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

(2S)-2-[(S)-phenyl-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide (PubChem CID 102393637) has the molecular formula C18H17F3OS2 and a molecular weight of 370.46 g/mol. Its IUPAC name is (2S)-2-[(S)-phenyl-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name(2S)-2-[(S)-phenyl-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide
PubChem CID102393637
Molecular FormulaC18H17F3OS2
Molecular Weight370.46 g/mol
Exact Mass370.07
IUPAC Name(2S)-2-[(S)-phenyl-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide
SMILESO=S1CCCS[C@@H]1C(c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3OS2/c19-18(20,21)15-9-7-14(8-10-15)16(13-5-2-1-3-6-13)17-23-11-4-12-24(17)22/h1-3,5-10,16-17H,4,11-12H2/t16?,17-,24?/m0/s1
InChIKeyLJBBYVMVLSKPKA-COYMHYPVSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide
CID 102424915
(2S)-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]-1,3-dithiane 1-oxide
CID 102263066
4-[(S)-phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 124514391
thiolan-2-yl-[4-(trifluoromethyl)phenyl]methanamine
CID 80622365
3-methyl-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]azetidine
CID 162572290
1-[(1R)-1-(benzenesulfinyl)ethyl]-4-(trifluoromethyl)benzene
CID 102320768
N-[thiolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80626863
N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[4-(trifluoromethyl)phenyl]methanamine
CID 115386985
1-cyclopentyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]ethanamine
CID 63445435
phosphane;trifluoromethylbenzene
CID 175486194
trifluoromethylbenzene;dihydrochloride
CID 171928889
(5S)-2,2-dimethyl-5-[(R)-naphthalen-2-yl-[4-(trifluoromethyl)phenyl]methyl]oxolane
CID 101497076

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-phenyl-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide?
The IUPAC name of (2S)-2-[(S)-phenyl-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide (CID 102393637) is (2S)-2-[(S)-phenyl-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide.
What is the SMILES notation for (2S)-2-[(S)-phenyl-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide?
The canonical SMILES for (2S)-2-[(S)-phenyl-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide is O=S1CCCS[C@@H]1C(c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-[(S)-phenyl-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide?
The InChIKey is LJBBYVMVLSKPKA-COYMHYPVSA-N. The full InChI is InChI=1S/C18H17F3OS2/c19-18(20,21)15-9-7-14(8-10-15)16(13-5-2-1-3-6-13)17-23-11-4-12-24(17)22/h1-3,5-10,16-17H,4,11-12H2/t16?,17-,24?/m0/s1.
What are the key properties of (2S)-2-[(S)-phenyl-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide?
(2S)-2-[(S)-phenyl-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide has a molecular weight of 370.46 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-phenyl-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide is sourced from PubChem (CID 102393637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).