S-[(3S,4S)-3,4,6-trihydroxy-5-oxohexyl] ethanethioate

C8H14O5S — CID 56958485

IUPACS-[(3S,4S)-3,4,6-trihydroxy-5-oxohexyl] ethanethioate
SMILESCC(=O)SCC[C@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C8H14O5S/c1-5(10)14-3-2-6(11)8(13)7(12)4-9/h6,8-9,11,13H,2-4H2,1H3/t6-,8-/m0/s1
InChIKeyPFBOCRYVXBQJMK-XPUUQOCRSA-N
MW222.26 g/mol
LogP-1.06
Rot. Bonds6

About S-[(3S,4S)-3,4,6-trihydroxy-5-oxohexyl] ethanethioate

S-[(3S,4S)-3,4,6-trihydroxy-5-oxohexyl] ethanethioate (PubChem CID 56958485) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is S-[(3S,4S)-3,4,6-trihydroxy-5-oxohexyl] ethanethioate.

Molecular Properties

Compound NameS-[(3S,4S)-3,4,6-trihydroxy-5-oxohexyl] ethanethioate
PubChem CID56958485
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC NameS-[(3S,4S)-3,4,6-trihydroxy-5-oxohexyl] ethanethioate
SMILESCC(=O)SCC[C@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C8H14O5S/c1-5(10)14-3-2-6(11)8(13)7(12)4-9/h6,8-9,11,13H,2-4H2,1H3/t6-,8-/m0/s1
InChIKeyPFBOCRYVXBQJMK-XPUUQOCRSA-N
XLogP-1.06
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-1.06
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

(2R)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one
CID 54442234
(2S,4S)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one
CID 54442235
(2R,4R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one
CID 54558800
(2S,4R,5R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one
CID 54558803
(2R,4S,5S)-1,2,4-trihydroxy-5-sulfanylhexan-3-one
CID 91413560
(3S,4S)-5-ethylsulfanyl-1,3,4-trihydroxypentan-2-one
CID 11116918
(2R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one
CID 91031156
6-S-acetyl-6-thiogalactose
CID 129669299
S-glyceroylglyceroyl-ethanethiol
CID 129774822
(3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one
CID 135080892
(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-one
CID 10057856
(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-one
CID 10352025

Frequently Asked Questions

What is the IUPAC name of S-[(3S,4S)-3,4,6-trihydroxy-5-oxohexyl] ethanethioate?
The IUPAC name of S-[(3S,4S)-3,4,6-trihydroxy-5-oxohexyl] ethanethioate (CID 56958485) is S-[(3S,4S)-3,4,6-trihydroxy-5-oxohexyl] ethanethioate.
What is the SMILES notation for S-[(3S,4S)-3,4,6-trihydroxy-5-oxohexyl] ethanethioate?
The canonical SMILES for S-[(3S,4S)-3,4,6-trihydroxy-5-oxohexyl] ethanethioate is CC(=O)SCC[C@H](O)[C@H](O)C(=O)CO.
What is the InChIKey of S-[(3S,4S)-3,4,6-trihydroxy-5-oxohexyl] ethanethioate?
The InChIKey is PFBOCRYVXBQJMK-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H14O5S/c1-5(10)14-3-2-6(11)8(13)7(12)4-9/h6,8-9,11,13H,2-4H2,1H3/t6-,8-/m0/s1.
What are the key properties of S-[(3S,4S)-3,4,6-trihydroxy-5-oxohexyl] ethanethioate?
S-[(3S,4S)-3,4,6-trihydroxy-5-oxohexyl] ethanethioate has a molecular weight of 222.26 g/mol, XLogP of -1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S,4S)-3,4,6-trihydroxy-5-oxohexyl] ethanethioate is sourced from PubChem (CID 56958485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).