[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate

C14H20O4S — CID 11437587

IUPAC[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate
SMILESCCC[C@@H](OC(=O)CSc1ccccc1)[C@@H](O)CO
InChIInChI=1S/C14H20O4S/c1-2-6-13(12(16)9-15)18-14(17)10-19-11-7-4-3-5-8-11/h3-5,7-8,12-13,15-16H,2,6,9-10H2,1H3/t12-,13+/m0/s1
InChIKeyODRODXVDKRAROQ-QWHCGFSZSA-N
MW284.38 g/mol
LogP1.84
Rot. Bonds8

About [(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate

[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate (PubChem CID 11437587) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is [(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate
PubChem CID11437587
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate
SMILESCCC[C@@H](OC(=O)CSc1ccccc1)[C@@H](O)CO
InChIInChI=1S/C14H20O4S/c1-2-6-13(12(16)9-15)18-14(17)10-19-11-7-4-3-5-8-11/h3-5,7-8,12-13,15-16H,2,6,9-10H2,1H3/t12-,13+/m0/s1
InChIKeyODRODXVDKRAROQ-QWHCGFSZSA-N
XLogP1.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
phenyl thio-beta-D-galactopyranoside
CID 2802071
Npc265687
CID 6364823
(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
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
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
(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 [(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate?
The IUPAC name of [(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate (CID 11437587) is [(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate.
What is the SMILES notation for [(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate?
The canonical SMILES for [(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate is CCC[C@@H](OC(=O)CSc1ccccc1)[C@@H](O)CO.
What is the InChIKey of [(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate?
The InChIKey is ODRODXVDKRAROQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H20O4S/c1-2-6-13(12(16)9-15)18-14(17)10-19-11-7-4-3-5-8-11/h3-5,7-8,12-13,15-16H,2,6,9-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of [(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate?
[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate has a molecular weight of 284.38 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate is sourced from PubChem (CID 11437587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).