2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-ol

C14H20O3S — CID 20677811

IUPAC2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-ol
SMILESCC1C(CO)OC(Sc2ccccc2)C(C)C1O
InChIInChI=1S/C14H20O3S/c1-9-12(8-15)17-14(10(2)13(9)16)18-11-6-4-3-5-7-11/h3-7,9-10,12-16H,8H2,1-2H3
InChIKeyZXYHAHFKLFBJFB-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.13
Rot. Bonds3

About 2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-ol

2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-ol (PubChem CID 20677811) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-ol
PubChem CID20677811
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-ol
SMILESCC1C(CO)OC(Sc2ccccc2)C(C)C1O
InChIInChI=1S/C14H20O3S/c1-9-12(8-15)17-14(10(2)13(9)16)18-11-6-4-3-5-7-11/h3-7,9-10,12-16H,8H2,1-2H3
InChIKeyZXYHAHFKLFBJFB-UHFFFAOYSA-N
XLogP2.13
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl thio-beta-D-galactopyranoside
CID 2802071
2-methyl-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258403
2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258413
Phenylethyl thio-beta-D-galactopyranoside
CID 2733797
2-(methoxymethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258426
(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
alpha-D-Glucopyranoside, phenyl 1-thio-
CID 54171670
beta-D-Glucofuranoside, phenyl 1-thio-
CID 57147889
Phenyl beta-D-thiogalactopyranoside
CID 314404
1(3-Phenpropyl)-B-galactopyranoside
CID 23275788
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(phenylsulfanylmethyl)oxolane-3,4-diol
CID 46875436

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-ol?
The IUPAC name of 2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-ol (CID 20677811) is 2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-ol.
What is the SMILES notation for 2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-ol?
The canonical SMILES for 2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-ol is CC1C(CO)OC(Sc2ccccc2)C(C)C1O.
What is the InChIKey of 2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-ol?
The InChIKey is ZXYHAHFKLFBJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-9-12(8-15)17-14(10(2)13(9)16)18-11-6-4-3-5-7-11/h3-7,9-10,12-16H,8H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-ol?
2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-ol has a molecular weight of 268.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-ol is sourced from PubChem (CID 20677811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).