S-[[(3R,4R)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methyl] ethanethioate

C12H22O5S — CID 59762518

IUPACS-[[(3R,4R)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methyl] ethanethioate
SMILESCC(=O)SCC1OC(C(C)(C)C)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H22O5S/c1-6(13)18-5-7-8(14)9(15)10(16)11(17-7)12(2,3)4/h7-11,14-16H,5H2,1-4H3/t7?,8-,9-,10?,11?/m0/s1
InChIKeyVYRJWZZYKDHTNP-BJYFRKOGSA-N
MW278.37 g/mol
LogP0.16
Rot. Bonds2

About S-[[(3R,4R)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methyl] ethanethioate

S-[[(3R,4R)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methyl] ethanethioate (PubChem CID 59762518) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is S-[[(3R,4R)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(3R,4R)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methyl] ethanethioate
PubChem CID59762518
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC NameS-[[(3R,4R)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methyl] ethanethioate
SMILESCC(=O)SCC1OC(C(C)(C)C)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H22O5S/c1-6(13)18-5-7-8(14)9(15)10(16)11(17-7)12(2,3)4/h7-11,14-16H,5H2,1-4H3/t7?,8-,9-,10?,11?/m0/s1
InChIKeyVYRJWZZYKDHTNP-BJYFRKOGSA-N
XLogP0.16
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate
CID 53304607
(3R,4R,5S,6R)-2-tert-butyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70960673
(3S,4R,5R,6S)-2-tert-butyl-6-ethyloxane-3,4,5-triol
CID 70862657
2-tert-butyl-6-(fluoromethyl)oxane-3,4,5-triol
CID 20758632
(2R,3S,4R,5R,6S)-2-(azidomethyl)-6-tert-butyloxane-3,4,5-triol
CID 59078200
(2S,3R,4R,5S,6S)-2-tert-butyl-4-methyl-6-(methylsulfanylmethyl)oxane-3,5-diol;formaldehyde
CID 158716312
[(2R,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methoxy-methylphosphinic acid
CID 59119173
N-[(3R)-2-tert-butyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 130402782
(2S,3R,5R)-2-tert-butyl-6-methyloxane-3,4,5-triol
CID 58716381
2-tert-butyl-6-(trifluoromethyl)oxane-3,4,5-triol
CID 146643726
2-tert-butyl-6-ethyloxane-3,4,5-triol;6-(2-methylpropyl)oxane-2,3,4,5-tetrol
CID 159661133
2-tert-butyl-6-[[3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 58624972

Frequently Asked Questions

What is the IUPAC name of S-[[(3R,4R)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[(3R,4R)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methyl] ethanethioate (CID 59762518) is S-[[(3R,4R)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(3R,4R)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(3R,4R)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methyl] ethanethioate is CC(=O)SCC1OC(C(C)(C)C)C(O)[C@@H](O)[C@H]1O.
What is the InChIKey of S-[[(3R,4R)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methyl] ethanethioate?
The InChIKey is VYRJWZZYKDHTNP-BJYFRKOGSA-N. The full InChI is InChI=1S/C12H22O5S/c1-6(13)18-5-7-8(14)9(15)10(16)11(17-7)12(2,3)4/h7-11,14-16H,5H2,1-4H3/t7?,8-,9-,10?,11?/m0/s1.
What are the key properties of S-[[(3R,4R)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methyl] ethanethioate?
S-[[(3R,4R)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methyl] ethanethioate has a molecular weight of 278.37 g/mol, XLogP of 0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(3R,4R)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methyl] ethanethioate is sourced from PubChem (CID 59762518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).