(5R,6R)-6-phenylsulfanyl-5-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole

C24H19F3O2S — CID 71697185

IUPAC(5R,6R)-6-phenylsulfanyl-5-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
SMILESFC(F)(F)c1ccc([C@@H]2c3cc4c(cc3CC[C@H]2Sc2ccccc2)OCO4)cc1
InChIInChI=1S/C24H19F3O2S/c25-24(26,27)17-9-6-15(7-10-17)23-19-13-21-20(28-14-29-21)12-16(19)8-11-22(23)30-18-4-2-1-3-5-18/h1-7,9-10,12-13,22-23H,8,11,14H2/t22-,23-/m1/s1
InChIKeyHYEZLXQUVZQREI-DHIUTWEWSA-N
MW428.48 g/mol
LogP6.67
Rot. Bonds3

About (5R,6R)-6-phenylsulfanyl-5-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole

(5R,6R)-6-phenylsulfanyl-5-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole (PubChem CID 71697185) has the molecular formula C24H19F3O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is (5R,6R)-6-phenylsulfanyl-5-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole.

Molecular Properties

Compound Name(5R,6R)-6-phenylsulfanyl-5-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
PubChem CID71697185
Molecular FormulaC24H19F3O2S
Molecular Weight428.48 g/mol
Exact Mass428.11
IUPAC Name(5R,6R)-6-phenylsulfanyl-5-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
SMILESFC(F)(F)c1ccc([C@@H]2c3cc4c(cc3CC[C@H]2Sc2ccccc2)OCO4)cc1
InChIInChI=1S/C24H19F3O2S/c25-24(26,27)17-9-6-15(7-10-17)23-19-13-21-20(28-14-29-21)12-16(19)8-11-22(23)30-18-4-2-1-3-5-18/h1-7,9-10,12-13,22-23H,8,11,14H2/t22-,23-/m1/s1
InChIKeyHYEZLXQUVZQREI-DHIUTWEWSA-N
XLogP6.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5R,6R)-6-phenylsulfanyl-5-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole with MolForge

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Related Compounds

(5R,6R)-6-phenyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one
CID 102107549
6,6-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 139942443
N-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-amine
CID 171115396
1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)ethanone
CID 12650935
6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 71764740
(3R,4S)-3-phenylsulfanyl-1-propan-2-yl-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 102184197
(4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene
CID 7055858
(1S)-1-(4-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-indene
CID 162577520
(6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 42056106
5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 4643659
2-[2-[(1R)-5-benzylsulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]ethanol
CID 154031689
6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
CID 139942473

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-phenylsulfanyl-5-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole?
The IUPAC name of (5R,6R)-6-phenylsulfanyl-5-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole (CID 71697185) is (5R,6R)-6-phenylsulfanyl-5-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole.
What is the SMILES notation for (5R,6R)-6-phenylsulfanyl-5-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole?
The canonical SMILES for (5R,6R)-6-phenylsulfanyl-5-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole is FC(F)(F)c1ccc([C@@H]2c3cc4c(cc3CC[C@H]2Sc2ccccc2)OCO4)cc1.
What is the InChIKey of (5R,6R)-6-phenylsulfanyl-5-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole?
The InChIKey is HYEZLXQUVZQREI-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H19F3O2S/c25-24(26,27)17-9-6-15(7-10-17)23-19-13-21-20(28-14-29-21)12-16(19)8-11-22(23)30-18-4-2-1-3-5-18/h1-7,9-10,12-13,22-23H,8,11,14H2/t22-,23-/m1/s1.
What are the key properties of (5R,6R)-6-phenylsulfanyl-5-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole?
(5R,6R)-6-phenylsulfanyl-5-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole has a molecular weight of 428.48 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-phenylsulfanyl-5-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole is sourced from PubChem (CID 71697185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).