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

C6H16O7S2 — CID 175262329

IUPACethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate
SMILESO.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/2C2H4O2S.C2H6O2.H2O/c2*3-2(4)1-5;3-1-2-4;/h2*5H,1H2,(H,3,4);3-4H,1-2H2;1H2
InChIKeyRDTROHSPHMXTSN-UHFFFAOYSA-N
MW264.32 g/mol
LogP-1.85
Rot. Bonds3

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

ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate (PubChem CID 175262329) has the molecular formula C6H16O7S2 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate.

Molecular Properties

Compound Nameethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate
PubChem CID175262329
Molecular FormulaC6H16O7S2
Molecular Weight264.32 g/mol
Exact Mass264.03
IUPAC Nameethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate
SMILESO.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/2C2H4O2S.C2H6O2.H2O/c2*3-2(4)1-5;3-1-2-4;/h2*5H,1H2,(H,3,4);3-4H,1-2H2;1H2
InChIKeyRDTROHSPHMXTSN-UHFFFAOYSA-N
XLogP-1.85
TPSA146.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.32
LogP ≤ 5-1.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
CID 174575627
ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid)
CID 174802010
cobalt;2-sulfanylacetic acid
CID 88801503
CID 57473469
CID 57473469
manganese;2-sulfanylacetic acid
CID 175094975
2-sulfanylacetic acid;hydrochloride
CID 87316601
ethane-1,2-diol;prop-2-enenitrile;bis(2-sulfanylacetic acid)
CID 174697921
ethane-1,2-diol;prop-1-ene;bis(2-sulfanylacetic acid)
CID 174510482
1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid)
CID 88802606
ethane-1,2-dithiol;bis(2-sulfanylacetic acid)
CID 19352306
strontium;hydride;2-sulfanylacetic acid
CID 173001383
ethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid)
CID 174753066

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate?
The IUPAC name of ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate (CID 175262329) is ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate.
What is the SMILES notation for ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate?
The canonical SMILES for ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate is O.O=C(O)CS.O=C(O)CS.OCCO.
What is the InChIKey of ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate?
The InChIKey is RDTROHSPHMXTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H4O2S.C2H6O2.H2O/c2*3-2(4)1-5;3-1-2-4;/h2*5H,1H2,(H,3,4);3-4H,1-2H2;1H2.
What are the key properties of ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate?
ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate has a molecular weight of 264.32 g/mol, XLogP of -1.85, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate is sourced from PubChem (CID 175262329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).