(5R)-3-(2-hydroperoxypropan-2-yl)-5-(phenylsulfanylmethyl)dioxolane

C13H18O4S — CID 134927961

IUPAC(5R)-3-(2-hydroperoxypropan-2-yl)-5-(phenylsulfanylmethyl)dioxolane
SMILESCC(C)(OO)C1C[C@H](CSc2ccccc2)OO1
InChIInChI=1S/C13H18O4S/c1-13(2,17-14)12-8-10(15-16-12)9-18-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/t10-,12?/m1/s1
InChIKeyNFLBWTXXRYROTN-RWANSRKNSA-N
MW270.35 g/mol
LogP3.14
Rot. Bonds5

About (5R)-3-(2-hydroperoxypropan-2-yl)-5-(phenylsulfanylmethyl)dioxolane

(5R)-3-(2-hydroperoxypropan-2-yl)-5-(phenylsulfanylmethyl)dioxolane (PubChem CID 134927961) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is (5R)-3-(2-hydroperoxypropan-2-yl)-5-(phenylsulfanylmethyl)dioxolane.

Molecular Properties

Compound Name(5R)-3-(2-hydroperoxypropan-2-yl)-5-(phenylsulfanylmethyl)dioxolane
PubChem CID134927961
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name(5R)-3-(2-hydroperoxypropan-2-yl)-5-(phenylsulfanylmethyl)dioxolane
SMILESCC(C)(OO)C1C[C@H](CSc2ccccc2)OO1
InChIInChI=1S/C13H18O4S/c1-13(2,17-14)12-8-10(15-16-12)9-18-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/t10-,12?/m1/s1
InChIKeyNFLBWTXXRYROTN-RWANSRKNSA-N
XLogP3.14
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-5-(phenylthio)tetrahydrofuran
CID 361780
3-[Methoxy(phenylsulfanyl)methyl]thiolan-3-ol
CID 10825000
(2S,3R,4S,5R)-3,4,5-trimethoxy-2-phenylsulfanyloxane
CID 11847238
[(3R,4R,5R)-4-methyl-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]methanol
CID 134928069
1-[(3R,5S)-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]ethanol
CID 134928182
2-[(3S,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]propan-2-ol
CID 135067881
2-[(3R,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]propan-2-ol
CID 135068110
[(3S,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]methanol
CID 135069053
[(3R,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]methanol
CID 135075412
1-(3-Fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-ol
CID 103035500
1-(4-Fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-ol
CID 103035501
1-(2-Fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-ol
CID 113767431

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(2-hydroperoxypropan-2-yl)-5-(phenylsulfanylmethyl)dioxolane?
The IUPAC name of (5R)-3-(2-hydroperoxypropan-2-yl)-5-(phenylsulfanylmethyl)dioxolane (CID 134927961) is (5R)-3-(2-hydroperoxypropan-2-yl)-5-(phenylsulfanylmethyl)dioxolane.
What is the SMILES notation for (5R)-3-(2-hydroperoxypropan-2-yl)-5-(phenylsulfanylmethyl)dioxolane?
The canonical SMILES for (5R)-3-(2-hydroperoxypropan-2-yl)-5-(phenylsulfanylmethyl)dioxolane is CC(C)(OO)C1C[C@H](CSc2ccccc2)OO1.
What is the InChIKey of (5R)-3-(2-hydroperoxypropan-2-yl)-5-(phenylsulfanylmethyl)dioxolane?
The InChIKey is NFLBWTXXRYROTN-RWANSRKNSA-N. The full InChI is InChI=1S/C13H18O4S/c1-13(2,17-14)12-8-10(15-16-12)9-18-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/t10-,12?/m1/s1.
What are the key properties of (5R)-3-(2-hydroperoxypropan-2-yl)-5-(phenylsulfanylmethyl)dioxolane?
(5R)-3-(2-hydroperoxypropan-2-yl)-5-(phenylsulfanylmethyl)dioxolane has a molecular weight of 270.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(2-hydroperoxypropan-2-yl)-5-(phenylsulfanylmethyl)dioxolane is sourced from PubChem (CID 134927961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).