ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid)

C7H18O8S2 — CID 174802010

IUPACethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid)
SMILESCOO.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/2C2H4O2S.C2H6O2.CH4O2/c2*3-2(4)1-5;3-1-2-4;1-3-2/h2*5H,1H2,(H,3,4);3-4H,1-2H2;2H,1H3
InChIKeyZDTFDEDMZFCXOV-UHFFFAOYSA-N
MW294.35 g/mol
LogP-0.92
Rot. Bonds3

About ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid)

ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid) (PubChem CID 174802010) has the molecular formula C7H18O8S2 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid).

Molecular Properties

Compound Nameethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid)
PubChem CID174802010
Molecular FormulaC7H18O8S2
Molecular Weight294.35 g/mol
Exact Mass294.04
IUPAC Nameethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid)
SMILESCOO.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/2C2H4O2S.C2H6O2.CH4O2/c2*3-2(4)1-5;3-1-2-4;1-3-2/h2*5H,1H2,(H,3,4);3-4H,1-2H2;2H,1H3
InChIKeyZDTFDEDMZFCXOV-UHFFFAOYSA-N
XLogP-0.92
TPSA144.52 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.35
LogP ≤ 5-0.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate
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ethane-1,2-diol;3-methoxyprop-1-ene;bis(2-sulfanylacetic acid)
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ethane-1,2-diol;prop-1-ene;bis(2-sulfanylacetic acid)
CID 174510482
1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid)
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2-butan-2-yloxybutane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
CID 174496086
ethane-1,2-diol;2-methyl-3-(2-methylprop-2-enoxy)prop-1-ene;bis(2-sulfanylacetic acid)
CID 174591214
ethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid)
CID 174753066
2-hydroxyacetic acid;methoxymethane
CID 87581490
CID 57473469
CID 57473469
2-sulfanylacetic acid;hydrochloride
CID 87316601
cobalt;2-sulfanylacetic acid
CID 88801503

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid)?
The IUPAC name of ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid) (CID 174802010) is ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid).
What is the SMILES notation for ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid)?
The canonical SMILES for ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid) is COO.O=C(O)CS.O=C(O)CS.OCCO.
What is the InChIKey of ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid)?
The InChIKey is ZDTFDEDMZFCXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H4O2S.C2H6O2.CH4O2/c2*3-2(4)1-5;3-1-2-4;1-3-2/h2*5H,1H2,(H,3,4);3-4H,1-2H2;2H,1H3.
What are the key properties of ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid)?
ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid) has a molecular weight of 294.35 g/mol, XLogP of -0.92, 3 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid) is sourced from PubChem (CID 174802010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).