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

C9H20O6S2 — CID 174510482

IUPACethane-1,2-diol;prop-1-ene;bis(2-sulfanylacetic acid)
SMILESC=CC.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/C3H6.2C2H4O2S.C2H6O2/c1-3-2;2*3-2(4)1-5;3-1-2-4/h3H,1H2,2H3;2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyUGZIFKKOGGEAPQ-UHFFFAOYSA-N
MW288.39 g/mol
LogP0.16
Rot. Bonds3

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

ethane-1,2-diol;prop-1-ene;bis(2-sulfanylacetic acid) (PubChem CID 174510482) has the molecular formula C9H20O6S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethane-1,2-diol;prop-1-ene;bis(2-sulfanylacetic acid).

Molecular Properties

Compound Nameethane-1,2-diol;prop-1-ene;bis(2-sulfanylacetic acid)
PubChem CID174510482
Molecular FormulaC9H20O6S2
Molecular Weight288.39 g/mol
Exact Mass288.07
IUPAC Nameethane-1,2-diol;prop-1-ene;bis(2-sulfanylacetic acid)
SMILESC=CC.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/C3H6.2C2H4O2S.C2H6O2/c1-3-2;2*3-2(4)1-5;3-1-2-4/h3H,1H2,2H3;2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyUGZIFKKOGGEAPQ-UHFFFAOYSA-N
XLogP0.16
TPSA115.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.39
LogP ≤ 50.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
CID 175262329
ethane-1,2-diol;3-methoxyprop-1-ene;bis(2-sulfanylacetic acid)
CID 174510953
ethane-1,2-diol;prop-2-enenitrile;bis(2-sulfanylacetic acid)
CID 174697921
2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
CID 174575627
2-hydroxyacetic acid;prop-1-ene
CID 19035670
2-hydroxyacetic acid;tris(prop-1-ene)
CID 159374774
ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid)
CID 174802010
ethane-1,2-diol;bis(2-methylprop-2-enoic acid);tetrakis(prop-1-ene)
CID 174760131
bis(ethane-1,2-diol);ethene;tetrakis(prop-1-ene)
CID 173186866
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-sulfanylacetic acid;hydrochloride
CID 87316601

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;prop-1-ene;bis(2-sulfanylacetic acid)?
The IUPAC name of ethane-1,2-diol;prop-1-ene;bis(2-sulfanylacetic acid) (CID 174510482) is ethane-1,2-diol;prop-1-ene;bis(2-sulfanylacetic acid).
What is the SMILES notation for ethane-1,2-diol;prop-1-ene;bis(2-sulfanylacetic acid)?
The canonical SMILES for ethane-1,2-diol;prop-1-ene;bis(2-sulfanylacetic acid) is C=CC.O=C(O)CS.O=C(O)CS.OCCO.
What is the InChIKey of ethane-1,2-diol;prop-1-ene;bis(2-sulfanylacetic acid)?
The InChIKey is UGZIFKKOGGEAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6.2C2H4O2S.C2H6O2/c1-3-2;2*3-2(4)1-5;3-1-2-4/h3H,1H2,2H3;2*5H,1H2,(H,3,4);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;prop-1-ene;bis(2-sulfanylacetic acid)?
ethane-1,2-diol;prop-1-ene;bis(2-sulfanylacetic acid) has a molecular weight of 288.39 g/mol, XLogP of 0.16, 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;prop-1-ene;bis(2-sulfanylacetic acid) is sourced from PubChem (CID 174510482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).