(4S,5S)-4,5-bis[(1S)-2-benzylsulfanyl-1-[(4-fluorophenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane

C37H40F2O4S2 — CID 70248462

IUPAC(4S,5S)-4,5-bis[(1S)-2-benzylsulfanyl-1-[(4-fluorophenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)O[C@H]([C@@H](CSCc2ccccc2)OCc2ccc(F)cc2)[C@@H]([C@@H](CSCc2ccccc2)OCc2ccc(F)cc2)O1
InChIInChI=1S/C37H40F2O4S2/c1-37(2)42-35(33(25-44-23-29-9-5-3-6-10-29)40-21-27-13-17-31(38)18-14-27)36(43-37)34(26-45-24-30-11-7-4-8-12-30)41-22-28-15-19-32(39)20-16-28/h3-20,33-36H,21-26H2,1-2H3/t33-,34-,35-,36-/m1/s1
InChIKeySUFDPPOLJHOKAH-MGXDLYCJSA-N
MW650.85 g/mol
LogP8.82
Rot. Bonds16

About (4S,5S)-4,5-bis[(1S)-2-benzylsulfanyl-1-[(4-fluorophenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane

(4S,5S)-4,5-bis[(1S)-2-benzylsulfanyl-1-[(4-fluorophenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 70248462) has the molecular formula C37H40F2O4S2 and a molecular weight of 650.85 g/mol. Its IUPAC name is (4S,5S)-4,5-bis[(1S)-2-benzylsulfanyl-1-[(4-fluorophenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4,5-bis[(1S)-2-benzylsulfanyl-1-[(4-fluorophenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID70248462
Molecular FormulaC37H40F2O4S2
Molecular Weight650.85 g/mol
Exact Mass650.23
IUPAC Name(4S,5S)-4,5-bis[(1S)-2-benzylsulfanyl-1-[(4-fluorophenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)O[C@H]([C@@H](CSCc2ccccc2)OCc2ccc(F)cc2)[C@@H]([C@@H](CSCc2ccccc2)OCc2ccc(F)cc2)O1
InChIInChI=1S/C37H40F2O4S2/c1-37(2)42-35(33(25-44-23-29-9-5-3-6-10-29)40-21-27-13-17-31(38)18-14-27)36(43-37)34(26-45-24-30-11-7-4-8-12-30)41-22-28-15-19-32(39)20-16-28/h3-20,33-36H,21-26H2,1-2H3/t33-,34-,35-,36-/m1/s1
InChIKeySUFDPPOLJHOKAH-MGXDLYCJSA-N
XLogP8.82
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.85
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4,5-bis[(1S)-2-benzylsulfanyl-1-[(4-fluorophenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5S)-4,5-bis[(1S)-2-benzylsulfanyl-1-[(4-fluorophenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane (CID 70248462) is (4S,5S)-4,5-bis[(1S)-2-benzylsulfanyl-1-[(4-fluorophenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4,5-bis[(1S)-2-benzylsulfanyl-1-[(4-fluorophenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4,5-bis[(1S)-2-benzylsulfanyl-1-[(4-fluorophenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)O[C@H]([C@@H](CSCc2ccccc2)OCc2ccc(F)cc2)[C@@H]([C@@H](CSCc2ccccc2)OCc2ccc(F)cc2)O1.
What is the InChIKey of (4S,5S)-4,5-bis[(1S)-2-benzylsulfanyl-1-[(4-fluorophenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is SUFDPPOLJHOKAH-MGXDLYCJSA-N. The full InChI is InChI=1S/C37H40F2O4S2/c1-37(2)42-35(33(25-44-23-29-9-5-3-6-10-29)40-21-27-13-17-31(38)18-14-27)36(43-37)34(26-45-24-30-11-7-4-8-12-30)41-22-28-15-19-32(39)20-16-28/h3-20,33-36H,21-26H2,1-2H3/t33-,34-,35-,36-/m1/s1.
What are the key properties of (4S,5S)-4,5-bis[(1S)-2-benzylsulfanyl-1-[(4-fluorophenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane?
(4S,5S)-4,5-bis[(1S)-2-benzylsulfanyl-1-[(4-fluorophenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 650.85 g/mol, XLogP of 8.82, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4,5-bis[(1S)-2-benzylsulfanyl-1-[(4-fluorophenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 70248462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).