(4R,5R)-4,5-bis[(2-fluorophenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane

C19H20F2O2S2 — CID 101163011

IUPAC(4R,5R)-4,5-bis[(2-fluorophenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)O[C@@H](CSc2ccccc2F)[C@H](CSc2ccccc2F)O1
InChIInChI=1S/C19H20F2O2S2/c1-19(2)22-15(11-24-17-9-5-3-7-13(17)20)16(23-19)12-25-18-10-6-4-8-14(18)21/h3-10,15-16H,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyQQAFFAYRGWNHAF-HOTGVXAUSA-N
MW382.50 g/mol
LogP5.37
Rot. Bonds6

About (4R,5R)-4,5-bis[(2-fluorophenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane

(4R,5R)-4,5-bis[(2-fluorophenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 101163011) has the molecular formula C19H20F2O2S2 and a molecular weight of 382.50 g/mol. Its IUPAC name is (4R,5R)-4,5-bis[(2-fluorophenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4,5-bis[(2-fluorophenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID101163011
Molecular FormulaC19H20F2O2S2
Molecular Weight382.50 g/mol
Exact Mass382.09
IUPAC Name(4R,5R)-4,5-bis[(2-fluorophenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)O[C@@H](CSc2ccccc2F)[C@H](CSc2ccccc2F)O1
InChIInChI=1S/C19H20F2O2S2/c1-19(2)22-15(11-24-17-9-5-3-7-13(17)20)16(23-19)12-25-18-10-6-4-8-14(18)21/h3-10,15-16H,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyQQAFFAYRGWNHAF-HOTGVXAUSA-N
XLogP5.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-bis[(2-fluorophenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R,5R)-4,5-bis[(2-fluorophenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane (CID 101163011) is (4R,5R)-4,5-bis[(2-fluorophenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4,5-bis[(2-fluorophenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4,5-bis[(2-fluorophenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)O[C@@H](CSc2ccccc2F)[C@H](CSc2ccccc2F)O1.
What is the InChIKey of (4R,5R)-4,5-bis[(2-fluorophenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is QQAFFAYRGWNHAF-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H20F2O2S2/c1-19(2)22-15(11-24-17-9-5-3-7-13(17)20)16(23-19)12-25-18-10-6-4-8-14(18)21/h3-10,15-16H,11-12H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (4R,5R)-4,5-bis[(2-fluorophenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane?
(4R,5R)-4,5-bis[(2-fluorophenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 382.50 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-bis[(2-fluorophenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 101163011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).