(4S,5S)-1-[ethyl(dihydroxy)-λ4-sulfanyl]-1-ethylperoxysulfanyl-4,5-dihydroxyhexane-2,3-dione

C10H20O8S2 — CID 123723146

IUPAC(4S,5S)-1-[ethyl(dihydroxy)-λ4-sulfanyl]-1-ethylperoxysulfanyl-4,5-dihydroxyhexane-2,3-dione
SMILESCCOOSC(C(=O)C(=O)[C@@H](O)[C@H](C)O)S(O)(O)CC
InChIInChI=1S/C10H20O8S2/c1-4-17-18-19-10(20(15,16)5-2)9(14)8(13)7(12)6(3)11/h6-7,10-12,15-16H,4-5H2,1-3H3/t6-,7-,10?/m0/s1
InChIKeyDNEDDMWRANYVGQ-CKZABAASSA-N
MW332.40 g/mol
LogP0.58
Rot. Bonds10

About (4S,5S)-1-[ethyl(dihydroxy)-λ4-sulfanyl]-1-ethylperoxysulfanyl-4,5-dihydroxyhexane-2,3-dione

(4S,5S)-1-[ethyl(dihydroxy)-λ4-sulfanyl]-1-ethylperoxysulfanyl-4,5-dihydroxyhexane-2,3-dione (PubChem CID 123723146) has the molecular formula C10H20O8S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (4S,5S)-1-[ethyl(dihydroxy)-λ4-sulfanyl]-1-ethylperoxysulfanyl-4,5-dihydroxyhexane-2,3-dione.

Molecular Properties

Compound Name(4S,5S)-1-[ethyl(dihydroxy)-λ4-sulfanyl]-1-ethylperoxysulfanyl-4,5-dihydroxyhexane-2,3-dione
PubChem CID123723146
Molecular FormulaC10H20O8S2
Molecular Weight332.40 g/mol
Exact Mass332.06
IUPAC Name(4S,5S)-1-[ethyl(dihydroxy)-λ4-sulfanyl]-1-ethylperoxysulfanyl-4,5-dihydroxyhexane-2,3-dione
SMILESCCOOSC(C(=O)C(=O)[C@@H](O)[C@H](C)O)S(O)(O)CC
InChIInChI=1S/C10H20O8S2/c1-4-17-18-19-10(20(15,16)5-2)9(14)8(13)7(12)6(3)11/h6-7,10-12,15-16H,4-5H2,1-3H3/t6-,7-,10?/m0/s1
InChIKeyDNEDDMWRANYVGQ-CKZABAASSA-N
XLogP0.58
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-[ethyl(dihydroxy)-λ4-sulfanyl]-1-ethylperoxysulfanyl-4,5-dihydroxyhexane-2,3-dione?
The IUPAC name of (4S,5S)-1-[ethyl(dihydroxy)-λ4-sulfanyl]-1-ethylperoxysulfanyl-4,5-dihydroxyhexane-2,3-dione (CID 123723146) is (4S,5S)-1-[ethyl(dihydroxy)-λ4-sulfanyl]-1-ethylperoxysulfanyl-4,5-dihydroxyhexane-2,3-dione.
What is the SMILES notation for (4S,5S)-1-[ethyl(dihydroxy)-λ4-sulfanyl]-1-ethylperoxysulfanyl-4,5-dihydroxyhexane-2,3-dione?
The canonical SMILES for (4S,5S)-1-[ethyl(dihydroxy)-λ4-sulfanyl]-1-ethylperoxysulfanyl-4,5-dihydroxyhexane-2,3-dione is CCOOSC(C(=O)C(=O)[C@@H](O)[C@H](C)O)S(O)(O)CC.
What is the InChIKey of (4S,5S)-1-[ethyl(dihydroxy)-λ4-sulfanyl]-1-ethylperoxysulfanyl-4,5-dihydroxyhexane-2,3-dione?
The InChIKey is DNEDDMWRANYVGQ-CKZABAASSA-N. The full InChI is InChI=1S/C10H20O8S2/c1-4-17-18-19-10(20(15,16)5-2)9(14)8(13)7(12)6(3)11/h6-7,10-12,15-16H,4-5H2,1-3H3/t6-,7-,10?/m0/s1.
What are the key properties of (4S,5S)-1-[ethyl(dihydroxy)-λ4-sulfanyl]-1-ethylperoxysulfanyl-4,5-dihydroxyhexane-2,3-dione?
(4S,5S)-1-[ethyl(dihydroxy)-λ4-sulfanyl]-1-ethylperoxysulfanyl-4,5-dihydroxyhexane-2,3-dione has a molecular weight of 332.40 g/mol, XLogP of 0.58, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-[ethyl(dihydroxy)-λ4-sulfanyl]-1-ethylperoxysulfanyl-4,5-dihydroxyhexane-2,3-dione is sourced from PubChem (CID 123723146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).