(4R,5R)-2,2-dimethyl-4,5-bis(phenylsulfanylmethyl)-1,3-dioxolane

C19H22O2S2 — CID 13425755

IUPAC(4R,5R)-2,2-dimethyl-4,5-bis(phenylsulfanylmethyl)-1,3-dioxolane
SMILESCC1(C)O[C@@H](CSc2ccccc2)[C@H](CSc2ccccc2)O1
InChIInChI=1S/C19H22O2S2/c1-19(2)20-17(13-22-15-9-5-3-6-10-15)18(21-19)14-23-16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKeySWEFQFNDVYVHCD-ROUUACIJSA-N
MW346.52 g/mol
LogP5.09
Rot. Bonds6

About (4R,5R)-2,2-dimethyl-4,5-bis(phenylsulfanylmethyl)-1,3-dioxolane

(4R,5R)-2,2-dimethyl-4,5-bis(phenylsulfanylmethyl)-1,3-dioxolane (PubChem CID 13425755) has the molecular formula C19H22O2S2 and a molecular weight of 346.52 g/mol. Its IUPAC name is (4R,5R)-2,2-dimethyl-4,5-bis(phenylsulfanylmethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-2,2-dimethyl-4,5-bis(phenylsulfanylmethyl)-1,3-dioxolane
PubChem CID13425755
Molecular FormulaC19H22O2S2
Molecular Weight346.52 g/mol
Exact Mass346.11
IUPAC Name(4R,5R)-2,2-dimethyl-4,5-bis(phenylsulfanylmethyl)-1,3-dioxolane
SMILESCC1(C)O[C@@H](CSc2ccccc2)[C@H](CSc2ccccc2)O1
InChIInChI=1S/C19H22O2S2/c1-19(2)20-17(13-22-15-9-5-3-6-10-15)18(21-19)14-23-16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKeySWEFQFNDVYVHCD-ROUUACIJSA-N
XLogP5.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
4-[Fluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one
CID 11276240
(2-(2-(3-Butenyl)-1,3-dioxolan-2-yl)-1-(phenylthio)ethyl)(diphenyl)phosphine oxide
CID 379168
6-Methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane
CID 71597173
8-(2-Phenylsulfanylethenylidene)-1,4-dioxaspiro[4.5]decane
CID 86208240
4-Phenylthiomethyl-1,3-dioxolan-2-one
CID 11195172
4-Phenylsulfanyl-[1,3]dioxolan-2-one
CID 11287057
2-(Phenylsulfanylmethyl)-1,3-dioxolane
CID 10488127
(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 10977116
(3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione
CID 11347488
1,3-Dioxolane, 2-methyl-2-[2-(phenylsulfonyl)ethyl]-
CID 12222743
2-Methoxy-1,3-bis(phenylsulfanyl)-propane
CID 12836419

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2,2-dimethyl-4,5-bis(phenylsulfanylmethyl)-1,3-dioxolane?
The IUPAC name of (4R,5R)-2,2-dimethyl-4,5-bis(phenylsulfanylmethyl)-1,3-dioxolane (CID 13425755) is (4R,5R)-2,2-dimethyl-4,5-bis(phenylsulfanylmethyl)-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-2,2-dimethyl-4,5-bis(phenylsulfanylmethyl)-1,3-dioxolane?
The canonical SMILES for (4R,5R)-2,2-dimethyl-4,5-bis(phenylsulfanylmethyl)-1,3-dioxolane is CC1(C)O[C@@H](CSc2ccccc2)[C@H](CSc2ccccc2)O1.
What is the InChIKey of (4R,5R)-2,2-dimethyl-4,5-bis(phenylsulfanylmethyl)-1,3-dioxolane?
The InChIKey is SWEFQFNDVYVHCD-ROUUACIJSA-N. The full InChI is InChI=1S/C19H22O2S2/c1-19(2)20-17(13-22-15-9-5-3-6-10-15)18(21-19)14-23-16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (4R,5R)-2,2-dimethyl-4,5-bis(phenylsulfanylmethyl)-1,3-dioxolane?
(4R,5R)-2,2-dimethyl-4,5-bis(phenylsulfanylmethyl)-1,3-dioxolane has a molecular weight of 346.52 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2,2-dimethyl-4,5-bis(phenylsulfanylmethyl)-1,3-dioxolane is sourced from PubChem (CID 13425755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).