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

C9H17NO6S2 — CID 174697921

IUPACethane-1,2-diol;prop-2-enenitrile;bis(2-sulfanylacetic acid)
SMILESC=CC#N.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/C3H3N.2C2H4O2S.C2H6O2/c1-2-3-4;2*3-2(4)1-5;3-1-2-4/h2H,1H2;2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyZKSABXRTRUCMCQ-UHFFFAOYSA-N
MW299.37 g/mol
LogP-0.33
Rot. Bonds3

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

ethane-1,2-diol;prop-2-enenitrile;bis(2-sulfanylacetic acid) (PubChem CID 174697921) has the molecular formula C9H17NO6S2 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethane-1,2-diol;prop-2-enenitrile;bis(2-sulfanylacetic acid).

Molecular Properties

Compound Nameethane-1,2-diol;prop-2-enenitrile;bis(2-sulfanylacetic acid)
PubChem CID174697921
Molecular FormulaC9H17NO6S2
Molecular Weight299.37 g/mol
Exact Mass299.05
IUPAC Nameethane-1,2-diol;prop-2-enenitrile;bis(2-sulfanylacetic acid)
SMILESC=CC#N.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/C3H3N.2C2H4O2S.C2H6O2/c1-2-3-4;2*3-2(4)1-5;3-1-2-4/h2H,1H2;2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyZKSABXRTRUCMCQ-UHFFFAOYSA-N
XLogP-0.33
TPSA138.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.37
LogP ≤ 5-0.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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;prop-1-ene;bis(2-sulfanylacetic acid)
CID 174510482
ethane-1,2-diol;3-methoxyprop-1-ene;bis(2-sulfanylacetic acid)
CID 174510953
propane-1,3-diol;prop-2-enenitrile
CID 174190205
acetic acid;prop-2-enenitrile
CID 87100572
2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
CID 174575627
ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid)
CID 174802010
2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid)
CID 118376983
acetic acid;buta-1,3-diene;prop-2-enenitrile
CID 160571246
acetic acid;butanoic acid;prop-2-enenitrile
CID 87328549
manganese;2-sulfanylacetic acid
CID 175094975
2-sulfanylacetic acid;hydrochloride
CID 87316601

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;prop-2-enenitrile;bis(2-sulfanylacetic acid)?
The IUPAC name of ethane-1,2-diol;prop-2-enenitrile;bis(2-sulfanylacetic acid) (CID 174697921) is ethane-1,2-diol;prop-2-enenitrile;bis(2-sulfanylacetic acid).
What is the SMILES notation for ethane-1,2-diol;prop-2-enenitrile;bis(2-sulfanylacetic acid)?
The canonical SMILES for ethane-1,2-diol;prop-2-enenitrile;bis(2-sulfanylacetic acid) is C=CC#N.O=C(O)CS.O=C(O)CS.OCCO.
What is the InChIKey of ethane-1,2-diol;prop-2-enenitrile;bis(2-sulfanylacetic acid)?
The InChIKey is ZKSABXRTRUCMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N.2C2H4O2S.C2H6O2/c1-2-3-4;2*3-2(4)1-5;3-1-2-4/h2H,1H2;2*5H,1H2,(H,3,4);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;prop-2-enenitrile;bis(2-sulfanylacetic acid)?
ethane-1,2-diol;prop-2-enenitrile;bis(2-sulfanylacetic acid) has a molecular weight of 299.37 g/mol, XLogP of -0.33, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;prop-2-enenitrile;bis(2-sulfanylacetic acid) is sourced from PubChem (CID 174697921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).