4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol

C14H20O3S — CID 18729291

IUPAC4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol
SMILESCOC1C(O)C(C)OC(C)C1Sc1ccccc1
InChIInChI=1S/C14H20O3S/c1-9-12(15)13(16-3)14(10(2)17-9)18-11-7-5-4-6-8-11/h4-10,12-15H,1-3H3
InChIKeyXFUJLEOAYYPAAR-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.33
Rot. Bonds3

About 4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol

4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol (PubChem CID 18729291) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol.

Molecular Properties

Compound Name4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol
PubChem CID18729291
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol
SMILESCOC1C(O)C(C)OC(C)C1Sc1ccccc1
InChIInChI=1S/C14H20O3S/c1-9-12(15)13(16-3)14(10(2)17-9)18-11-7-5-4-6-8-11/h4-10,12-15H,1-3H3
InChIKeyXFUJLEOAYYPAAR-UHFFFAOYSA-N
XLogP2.33
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258413
(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(p-tolylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 7315241
(2R,3S,4S,5S,6R)-2-(Benzylthio)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 53324146
2-(Phenylsulfanyl)cyclohexanol
CID 278135
alpha-D-Glucopyranoside, phenyl 1-thio-
CID 54171670
beta-D-Glucofuranoside, phenyl 1-thio-
CID 57147889
Phenyl beta-D-thiogalactopyranoside
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(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(phenylsulfanylmethyl)oxolane-3,4-diol
CID 46875436
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(4-propan-2-ylphenyl)sulfanyloxane-3,4,5-triol
CID 172461518
(3S,4S,2R,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479977

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol?
The IUPAC name of 4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol (CID 18729291) is 4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol.
What is the SMILES notation for 4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol?
The canonical SMILES for 4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol is COC1C(O)C(C)OC(C)C1Sc1ccccc1.
What is the InChIKey of 4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol?
The InChIKey is XFUJLEOAYYPAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-9-12(15)13(16-3)14(10(2)17-9)18-11-7-5-4-6-8-11/h4-10,12-15H,1-3H3.
What are the key properties of 4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol?
4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol has a molecular weight of 268.38 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol is sourced from PubChem (CID 18729291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).