[(3R,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]methanol

C11H14O3S — CID 135075412

IUPAC[(3R,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]methanol
SMILESOC[C@H]1C[C@H](CSc2ccccc2)OO1
InChIInChI=1S/C11H14O3S/c12-7-9-6-10(14-13-9)8-15-11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2/t9-,10-/m1/s1
InChIKeyWQMYFPZVFDQJLK-NXEZZACHSA-N
MW226.30 g/mol
LogP1.86
Rot. Bonds4

About [(3R,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]methanol

[(3R,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]methanol (PubChem CID 135075412) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is [(3R,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]methanol.

Molecular Properties

Compound Name[(3R,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]methanol
PubChem CID135075412
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name[(3R,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]methanol
SMILESOC[C@H]1C[C@H](CSc2ccccc2)OO1
InChIInChI=1S/C11H14O3S/c12-7-9-6-10(14-13-9)8-15-11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2/t9-,10-/m1/s1
InChIKeyWQMYFPZVFDQJLK-NXEZZACHSA-N
XLogP1.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.86
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

1-(Phenylthio)-2-propanol
CID 99788
3-(Phenylthio)-1,2-propanediol
CID 21231
phenyl thio-beta-D-galactopyranoside
CID 2802071
(3R,4S,5S)-5-[(4-fluorophenyl)sulfanylmethyl]oxolane-2,3,4-triol
CID 46875261
(3R,4S,5S)-5-[(4-iodophenyl)sulfanylmethyl]oxolane-2,3,4-triol
CID 46875291
alpha-D-Glucopyranoside, phenyl 1-thio-
CID 54171670
beta-D-Glucofuranoside, phenyl 1-thio-
CID 57147889
Phenyl beta-D-thiogalactopyranoside
CID 314404
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(phenylsulfanylmethyl)oxolane-3,4-diol
CID 46875436
cis-(1R,2S)-2-phenylsulfanylcyclopentan-1-ol
CID 90662595
(3S,4S,2R,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479977
(2S,3S,4S,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479994

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]methanol?
The IUPAC name of [(3R,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]methanol (CID 135075412) is [(3R,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]methanol.
What is the SMILES notation for [(3R,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]methanol?
The canonical SMILES for [(3R,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]methanol is OC[C@H]1C[C@H](CSc2ccccc2)OO1.
What is the InChIKey of [(3R,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]methanol?
The InChIKey is WQMYFPZVFDQJLK-NXEZZACHSA-N. The full InChI is InChI=1S/C11H14O3S/c12-7-9-6-10(14-13-9)8-15-11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2/t9-,10-/m1/s1.
What are the key properties of [(3R,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]methanol?
[(3R,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]methanol has a molecular weight of 226.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]methanol is sourced from PubChem (CID 135075412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).