(4-hydroxy-5-methyl-2-phenylsulfanyloxan-3-yl) acetate

C14H18O4S — CID 20736454

IUPAC(4-hydroxy-5-methyl-2-phenylsulfanyloxan-3-yl) acetate
SMILESCC(=O)OC1C(Sc2ccccc2)OCC(C)C1O
InChIInChI=1S/C14H18O4S/c1-9-8-17-14(13(12(9)16)18-10(2)15)19-11-6-4-3-5-7-11/h3-7,9,12-14,16H,8H2,1-2H3
InChIKeyWGKUWESQJRZGLX-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.06
Rot. Bonds3

About (4-hydroxy-5-methyl-2-phenylsulfanyloxan-3-yl) acetate

(4-hydroxy-5-methyl-2-phenylsulfanyloxan-3-yl) acetate (PubChem CID 20736454) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is (4-hydroxy-5-methyl-2-phenylsulfanyloxan-3-yl) acetate.

Molecular Properties

Compound Name(4-hydroxy-5-methyl-2-phenylsulfanyloxan-3-yl) acetate
PubChem CID20736454
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name(4-hydroxy-5-methyl-2-phenylsulfanyloxan-3-yl) acetate
SMILESCC(=O)OC1C(Sc2ccccc2)OCC(C)C1O
InChIInChI=1S/C14H18O4S/c1-9-8-17-14(13(12(9)16)18-10(2)15)19-11-6-4-3-5-7-11/h3-7,9,12-14,16H,8H2,1-2H3
InChIKeyWGKUWESQJRZGLX-UHFFFAOYSA-N
XLogP2.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl thio-beta-D-galactopyranoside
CID 2802071
(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(p-tolylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 7315241
alpha-D-Glucopyranoside, phenyl 1-thio-
CID 54171670
Phenyl beta-D-thiogalactopyranoside
CID 314404
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
[(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate
CID 135034425
4-[Methoxy(phenylsulfanyl)methyl]oxan-4-ol
CID 10800955
[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate
CID 11437587
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate
CID 10451655
Phenyl 1-thio-beta-D-xylopyranoside
CID 10466912
Phenyl 1-thio-beta-D-glucopyranoside
CID 10934592
Phenyl alpha-D-thiomannopyranoside
CID 10945584

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-5-methyl-2-phenylsulfanyloxan-3-yl) acetate?
The IUPAC name of (4-hydroxy-5-methyl-2-phenylsulfanyloxan-3-yl) acetate (CID 20736454) is (4-hydroxy-5-methyl-2-phenylsulfanyloxan-3-yl) acetate.
What is the SMILES notation for (4-hydroxy-5-methyl-2-phenylsulfanyloxan-3-yl) acetate?
The canonical SMILES for (4-hydroxy-5-methyl-2-phenylsulfanyloxan-3-yl) acetate is CC(=O)OC1C(Sc2ccccc2)OCC(C)C1O.
What is the InChIKey of (4-hydroxy-5-methyl-2-phenylsulfanyloxan-3-yl) acetate?
The InChIKey is WGKUWESQJRZGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-9-8-17-14(13(12(9)16)18-10(2)15)19-11-6-4-3-5-7-11/h3-7,9,12-14,16H,8H2,1-2H3.
What are the key properties of (4-hydroxy-5-methyl-2-phenylsulfanyloxan-3-yl) acetate?
(4-hydroxy-5-methyl-2-phenylsulfanyloxan-3-yl) acetate has a molecular weight of 282.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-5-methyl-2-phenylsulfanyloxan-3-yl) acetate is sourced from PubChem (CID 20736454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).