ethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid)

C11H22O9S2 — CID 174753066

IUPACethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid)
SMILESCC(=O)CCC(=O)O.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/C5H8O3.2C2H4O2S.C2H6O2/c1-4(6)2-3-5(7)8;2*3-2(4)1-5;3-1-2-4/h2-3H2,1H3,(H,7,8);2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyNQSGISBACNNVFU-UHFFFAOYSA-N
MW362.42 g/mol
LogP-0.59
Rot. Bonds6

About ethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid)

ethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid) (PubChem CID 174753066) has the molecular formula C11H22O9S2 and a molecular weight of 362.42 g/mol. Its IUPAC name is ethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid).

Molecular Properties

Compound Nameethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid)
PubChem CID174753066
Molecular FormulaC11H22O9S2
Molecular Weight362.42 g/mol
Exact Mass362.07
IUPAC Nameethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid)
SMILESCC(=O)CCC(=O)O.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/C5H8O3.2C2H4O2S.C2H6O2/c1-4(6)2-3-5(7)8;2*3-2(4)1-5;3-1-2-4/h2-3H2,1H3,(H,7,8);2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyNQSGISBACNNVFU-UHFFFAOYSA-N
XLogP-0.59
TPSA169.43 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.42
LogP ≤ 5-0.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 87560661
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CID 174942614
ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate
CID 175262329
butan-1-ol;4-oxopentanoic acid
CID 175236789
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CID 174575627
ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid)
CID 174802010
butanoic acid;4-oxopentanoic acid
CID 87275354
bis(3-oxobutyl)tin;bis(2-sulfanylacetic acid)
CID 160752654
docosanoic acid;ethane-1,2-diol;bis(2-sulfanylacetic acid)
CID 159242732
ethane-1,2-diol;prop-1-ene;bis(2-sulfanylacetic acid)
CID 174510482
hexane-2,5-dione
CID 8035

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid)?
The IUPAC name of ethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid) (CID 174753066) is ethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid).
What is the SMILES notation for ethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid)?
The canonical SMILES for ethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid) is CC(=O)CCC(=O)O.O=C(O)CS.O=C(O)CS.OCCO.
What is the InChIKey of ethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid)?
The InChIKey is NQSGISBACNNVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.2C2H4O2S.C2H6O2/c1-4(6)2-3-5(7)8;2*3-2(4)1-5;3-1-2-4/h2-3H2,1H3,(H,7,8);2*5H,1H2,(H,3,4);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid)?
ethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid) has a molecular weight of 362.42 g/mol, XLogP of -0.59, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid) is sourced from PubChem (CID 174753066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).