(3S,7R)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane

C20H12F12O2S2Se — CID 15514699

IUPAC(3S,7R)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane
SMILESFC(F)(F)C1(C(F)(F)F)O[Se]2(OC(C(F)(F)F)(C(F)(F)F)[C@@H]2Sc2ccccc2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C20H12F12O2S2Se/c21-17(22,23)15(18(24,25)26)13(35-11-7-3-1-4-8-11)37(33-15)14(36-12-9-5-2-6-10-12)16(34-37,19(27,28)29)20(30,31)32/h1-10,13-14H/t13-,14+
InChIKeyNGVQDHQBWWSGSU-OKILXGFUSA-N
MW655.38 g/mol
LogP7.62
Rot. Bonds4

About (3S,7R)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane

(3S,7R)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane (PubChem CID 15514699) has the molecular formula C20H12F12O2S2Se and a molecular weight of 655.38 g/mol. Its IUPAC name is (3S,7R)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane.

Molecular Properties

Compound Name(3S,7R)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane
PubChem CID15514699
Molecular FormulaC20H12F12O2S2Se
Molecular Weight655.38 g/mol
Exact Mass655.93
IUPAC Name(3S,7R)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane
SMILESFC(F)(F)C1(C(F)(F)F)O[Se]2(OC(C(F)(F)F)(C(F)(F)F)[C@@H]2Sc2ccccc2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C20H12F12O2S2Se/c21-17(22,23)15(18(24,25)26)13(35-11-7-3-1-4-8-11)37(33-15)14(36-12-9-5-2-6-10-12)16(34-37,19(27,28)29)20(30,31)32/h1-10,13-14H/t13-,14+
InChIKeyNGVQDHQBWWSGSU-OKILXGFUSA-N
XLogP7.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.38
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,1,1,3,3,3-hexafluoro-2-[(S)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol
CID 15514696
1,1,1,3,3,3-hexafluoro-2-[(R)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol
CID 15514697
(3S,7S)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4lambda4-selenaspiro[3.3]heptane
CID 15514698
2-[(S)-[(1R)-1-(disulfanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]selanyl-phenylsulfanylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 134881956
(3R,7S)-3-(disulfanyl)-7-phenylsulfanyl-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4lambda4-selenaspiro[3.3]heptane
CID 134926168
3-Fluoro-3-[(3-fluorophenyl)sulfanylmethyl]oxetane;3-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]oxetane
CID 157377489

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane?
The IUPAC name of (3S,7R)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane (CID 15514699) is (3S,7R)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane.
What is the SMILES notation for (3S,7R)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane?
The canonical SMILES for (3S,7R)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane is FC(F)(F)C1(C(F)(F)F)O[Se]2(OC(C(F)(F)F)(C(F)(F)F)[C@@H]2Sc2ccccc2)[C@@H]1Sc1ccccc1.
What is the InChIKey of (3S,7R)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane?
The InChIKey is NGVQDHQBWWSGSU-OKILXGFUSA-N. The full InChI is InChI=1S/C20H12F12O2S2Se/c21-17(22,23)15(18(24,25)26)13(35-11-7-3-1-4-8-11)37(33-15)14(36-12-9-5-2-6-10-12)16(34-37,19(27,28)29)20(30,31)32/h1-10,13-14H/t13-,14+.
What are the key properties of (3S,7R)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane?
(3S,7R)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane has a molecular weight of 655.38 g/mol, XLogP of 7.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane is sourced from PubChem (CID 15514699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).