2-[(3S,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]propan-2-ol

C13H18O3S — CID 135067881

IUPAC2-[(3S,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]propan-2-ol
SMILESCC(C)(O)[C@@H]1C[C@H](CSc2ccccc2)OO1
InChIInChI=1S/C13H18O3S/c1-13(2,14)12-8-10(15-16-12)9-17-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/t10-,12+/m1/s1
InChIKeyYYBSVYGEFVSKNP-PWSUYJOCSA-N
MW254.35 g/mol
LogP2.64
Rot. Bonds4

About 2-[(3S,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]propan-2-ol

2-[(3S,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]propan-2-ol (PubChem CID 135067881) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-[(3S,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(3S,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]propan-2-ol
PubChem CID135067881
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name2-[(3S,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]propan-2-ol
SMILESCC(C)(O)[C@@H]1C[C@H](CSc2ccccc2)OO1
InChIInChI=1S/C13H18O3S/c1-13(2,14)12-8-10(15-16-12)9-17-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/t10-,12+/m1/s1
InChIKeyYYBSVYGEFVSKNP-PWSUYJOCSA-N
XLogP2.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[Methoxy(phenylsulfanyl)methyl]oxan-4-ol
CID 10800955
2,2-Dimethyl-5-(phenylthio)tetrahydrofuran
CID 361780
3-[Methoxy(phenylsulfanyl)methyl]thiolan-3-ol
CID 10825000
1-Methoxy-3,3-dimethyl-1-phenylsulfanylbutan-2-ol
CID 14227218
(2S,3R)-1-phenylsulfanylhexane-2,3-diol
CID 14936043
(2R,3S)-2-(hydroxymethyl)-5-(4-methylphenyl)sulfanyloxolan-3-ol
CID 102307951
(2S,3R)-2-methyl-1-phenylsulfanylheptan-3-ol
CID 134905729
(5R)-3-(2-hydroperoxypropan-2-yl)-5-(phenylsulfanylmethyl)dioxolane
CID 134927961
[(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
(1R)-1-[(2R,3R)-2-phenylsulfanyloxetan-3-yl]butan-1-ol
CID 134928244
(1S)-2-methoxy-1-[(2R,3R)-2-phenylsulfanyloxetan-3-yl]ethanol
CID 134995597

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]propan-2-ol?
The IUPAC name of 2-[(3S,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]propan-2-ol (CID 135067881) is 2-[(3S,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]propan-2-ol.
What is the SMILES notation for 2-[(3S,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]propan-2-ol?
The canonical SMILES for 2-[(3S,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]propan-2-ol is CC(C)(O)[C@@H]1C[C@H](CSc2ccccc2)OO1.
What is the InChIKey of 2-[(3S,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]propan-2-ol?
The InChIKey is YYBSVYGEFVSKNP-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H18O3S/c1-13(2,14)12-8-10(15-16-12)9-17-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of 2-[(3S,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]propan-2-ol?
2-[(3S,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]propan-2-ol has a molecular weight of 254.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]propan-2-ol is sourced from PubChem (CID 135067881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).