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

C14H8F12O2S3Se — CID 134926168

IUPAC(3R,7S)-3-(disulfanyl)-7-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]2SS)C1Sc1ccccc1
InChIInChI=1S/C14H8F12O2S3Se/c15-11(16,17)9(12(18,19)20)7(30-6-4-2-1-3-5-6)32(27-9)8(31-29)10(28-32,13(21,22)23)14(24,25)26/h1-5,7-8,29H/t7?,8-/m1/s1
InChIKeyIALJGBIZQGYVOC-BRFYHDHCSA-N
MW611.35 g/mol
LogP6.40
Rot. Bonds3

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

(3R,7S)-3-(disulfanyl)-7-phenylsulfanyl-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane (PubChem CID 134926168) has the molecular formula C14H8F12O2S3Se and a molecular weight of 611.35 g/mol. Its IUPAC name is (3R,7S)-3-(disulfanyl)-7-phenylsulfanyl-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane.

Molecular Properties

Compound Name(3R,7S)-3-(disulfanyl)-7-phenylsulfanyl-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane
PubChem CID134926168
Molecular FormulaC14H8F12O2S3Se
Molecular Weight611.35 g/mol
Exact Mass611.87
IUPAC Name(3R,7S)-3-(disulfanyl)-7-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]2SS)C1Sc1ccccc1
InChIInChI=1S/C14H8F12O2S3Se/c15-11(16,17)9(12(18,19)20)7(30-6-4-2-1-3-5-6)32(27-9)8(31-29)10(28-32,13(21,22)23)14(24,25)26/h1-5,7-8,29H/t7?,8-/m1/s1
InChIKeyIALJGBIZQGYVOC-BRFYHDHCSA-N
XLogP6.40
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.35
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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
(3S,7R)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4lambda4-selenaspiro[3.3]heptane
CID 15514699
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
2-[1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethylsulfanylbenzene
CID 58224428
1,1,1,3,3,3-Hexafluoro-2-[[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]sulfanylphenyl]sulfanylmethyl]propan-2-ol
CID 101507702

Frequently Asked Questions

What is the IUPAC name of (3R,7S)-3-(disulfanyl)-7-phenylsulfanyl-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane?
The IUPAC name of (3R,7S)-3-(disulfanyl)-7-phenylsulfanyl-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane (CID 134926168) is (3R,7S)-3-(disulfanyl)-7-phenylsulfanyl-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane.
What is the SMILES notation for (3R,7S)-3-(disulfanyl)-7-phenylsulfanyl-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane?
The canonical SMILES for (3R,7S)-3-(disulfanyl)-7-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]2SS)C1Sc1ccccc1.
What is the InChIKey of (3R,7S)-3-(disulfanyl)-7-phenylsulfanyl-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane?
The InChIKey is IALJGBIZQGYVOC-BRFYHDHCSA-N. The full InChI is InChI=1S/C14H8F12O2S3Se/c15-11(16,17)9(12(18,19)20)7(30-6-4-2-1-3-5-6)32(27-9)8(31-29)10(28-32,13(21,22)23)14(24,25)26/h1-5,7-8,29H/t7?,8-/m1/s1.
What are the key properties of (3R,7S)-3-(disulfanyl)-7-phenylsulfanyl-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane?
(3R,7S)-3-(disulfanyl)-7-phenylsulfanyl-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane has a molecular weight of 611.35 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-3-(disulfanyl)-7-phenylsulfanyl-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4λ4-selenaspiro[3.3]heptane is sourced from PubChem (CID 134926168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).