[1,2-dihydroxy-1-(2-sulfanylacetyl)oxybut-2-enyl] 2-sulfanylacetate

C8H12O6S2 — CID 174060729

IUPAC[1,2-dihydroxy-1-(2-sulfanylacetyl)oxybut-2-enyl] 2-sulfanylacetate
SMILESCC=C(O)C(O)(OC(=O)CS)OC(=O)CS
InChIInChI=1S/C8H12O6S2/c1-2-5(9)8(12,13-6(10)3-15)14-7(11)4-16/h2,9,12,15-16H,3-4H2,1H3
InChIKeyWWBWNXDMFVYICB-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.04
Rot. Bonds5

About [1,2-dihydroxy-1-(2-sulfanylacetyl)oxybut-2-enyl] 2-sulfanylacetate

[1,2-dihydroxy-1-(2-sulfanylacetyl)oxybut-2-enyl] 2-sulfanylacetate (PubChem CID 174060729) has the molecular formula C8H12O6S2 and a molecular weight of 268.31 g/mol. Its IUPAC name is [1,2-dihydroxy-1-(2-sulfanylacetyl)oxybut-2-enyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[1,2-dihydroxy-1-(2-sulfanylacetyl)oxybut-2-enyl] 2-sulfanylacetate
PubChem CID174060729
Molecular FormulaC8H12O6S2
Molecular Weight268.31 g/mol
Exact Mass268.01
IUPAC Name[1,2-dihydroxy-1-(2-sulfanylacetyl)oxybut-2-enyl] 2-sulfanylacetate
SMILESCC=C(O)C(O)(OC(=O)CS)OC(=O)CS
InChIInChI=1S/C8H12O6S2/c1-2-5(9)8(12,13-6(10)3-15)14-7(11)4-16/h2,9,12,15-16H,3-4H2,1H3
InChIKeyWWBWNXDMFVYICB-UHFFFAOYSA-N
XLogP0.04
TPSA93.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-4-methyl-4-(2-sulfanylacetyl)oxypent-2-enoic acid
CID 168744875
[(E)-prop-1-enyl] 2-sulfanylacetate
CID 87590908
[(Z)-prop-1-enyl] 2-sulfanylacetate
CID 173115431
2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate
CID 58944345
[3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate
CID 58944116
3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate
CID 59440731
[3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate
CID 59440727
sulfanyl 2-sulfanylacetate
CID 54111744
amino 2-(2-hydroxyethoxy)-2,2-bis[(2-sulfanylacetyl)oxy]acetate
CID 174367311
[1-hydroxy-2-[hydroxy-bis[(2-sulfanylacetyl)oxy]methyl]-2-(hydroxymethyl)butyl] 2-sulfanylacetate
CID 141277067
2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate
CID 168757919
ethane-1,2-dithiol;bis(2-sulfanylacetic acid)
CID 19352306

Frequently Asked Questions

What is the IUPAC name of [1,2-dihydroxy-1-(2-sulfanylacetyl)oxybut-2-enyl] 2-sulfanylacetate?
The IUPAC name of [1,2-dihydroxy-1-(2-sulfanylacetyl)oxybut-2-enyl] 2-sulfanylacetate (CID 174060729) is [1,2-dihydroxy-1-(2-sulfanylacetyl)oxybut-2-enyl] 2-sulfanylacetate.
What is the SMILES notation for [1,2-dihydroxy-1-(2-sulfanylacetyl)oxybut-2-enyl] 2-sulfanylacetate?
The canonical SMILES for [1,2-dihydroxy-1-(2-sulfanylacetyl)oxybut-2-enyl] 2-sulfanylacetate is CC=C(O)C(O)(OC(=O)CS)OC(=O)CS.
What is the InChIKey of [1,2-dihydroxy-1-(2-sulfanylacetyl)oxybut-2-enyl] 2-sulfanylacetate?
The InChIKey is WWBWNXDMFVYICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6S2/c1-2-5(9)8(12,13-6(10)3-15)14-7(11)4-16/h2,9,12,15-16H,3-4H2,1H3.
What are the key properties of [1,2-dihydroxy-1-(2-sulfanylacetyl)oxybut-2-enyl] 2-sulfanylacetate?
[1,2-dihydroxy-1-(2-sulfanylacetyl)oxybut-2-enyl] 2-sulfanylacetate has a molecular weight of 268.31 g/mol, XLogP of 0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-dihydroxy-1-(2-sulfanylacetyl)oxybut-2-enyl] 2-sulfanylacetate is sourced from PubChem (CID 174060729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).