(2S,2'S,4'R)-4'-hydroxy-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,3'-thiolane]-1-one

C20H17F3O2S — CID 122368203

IUPAC(2S,2'S,4'R)-4'-hydroxy-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,3'-thiolane]-1-one
SMILESO=C1c2ccccc2CC[C@]12[C@@H](O)CS[C@H]2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3O2S/c21-20(22,23)14-7-5-13(6-8-14)18-19(16(24)11-26-18)10-9-12-3-1-2-4-15(12)17(19)25/h1-8,16,18,24H,9-11H2/t16-,18-,19-/m0/s1
InChIKeyYWIWWBWCVRFFKD-WDSOQIARSA-N
MW378.42 g/mol
LogP4.67
Rot. Bonds1

About (2S,2'S,4'R)-4'-hydroxy-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,3'-thiolane]-1-one

(2S,2'S,4'R)-4'-hydroxy-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,3'-thiolane]-1-one (PubChem CID 122368203) has the molecular formula C20H17F3O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is (2S,2'S,4'R)-4'-hydroxy-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,3'-thiolane]-1-one.

Molecular Properties

Compound Name(2S,2'S,4'R)-4'-hydroxy-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,3'-thiolane]-1-one
PubChem CID122368203
Molecular FormulaC20H17F3O2S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name(2S,2'S,4'R)-4'-hydroxy-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,3'-thiolane]-1-one
SMILESO=C1c2ccccc2CC[C@]12[C@@H](O)CS[C@H]2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3O2S/c21-20(22,23)14-7-5-13(6-8-14)18-19(16(24)11-26-18)10-9-12-3-1-2-4-15(12)17(19)25/h1-8,16,18,24H,9-11H2/t16-,18-,19-/m0/s1
InChIKeyYWIWWBWCVRFFKD-WDSOQIARSA-N
XLogP4.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,2'S,4'R)-4'-hydroxy-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,3'-thiolane]-1-one?
The IUPAC name of (2S,2'S,4'R)-4'-hydroxy-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,3'-thiolane]-1-one (CID 122368203) is (2S,2'S,4'R)-4'-hydroxy-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,3'-thiolane]-1-one.
What is the SMILES notation for (2S,2'S,4'R)-4'-hydroxy-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,3'-thiolane]-1-one?
The canonical SMILES for (2S,2'S,4'R)-4'-hydroxy-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,3'-thiolane]-1-one is O=C1c2ccccc2CC[C@]12[C@@H](O)CS[C@H]2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,2'S,4'R)-4'-hydroxy-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,3'-thiolane]-1-one?
The InChIKey is YWIWWBWCVRFFKD-WDSOQIARSA-N. The full InChI is InChI=1S/C20H17F3O2S/c21-20(22,23)14-7-5-13(6-8-14)18-19(16(24)11-26-18)10-9-12-3-1-2-4-15(12)17(19)25/h1-8,16,18,24H,9-11H2/t16-,18-,19-/m0/s1.
What are the key properties of (2S,2'S,4'R)-4'-hydroxy-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,3'-thiolane]-1-one?
(2S,2'S,4'R)-4'-hydroxy-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,3'-thiolane]-1-one has a molecular weight of 378.42 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,2'S,4'R)-4'-hydroxy-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,3'-thiolane]-1-one is sourced from PubChem (CID 122368203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).