1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid)

C7H14O7S2 — CID 88802606

IUPAC1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid)
SMILESO=C(CO)CO.O=C(O)CS.O=C(O)CS
InChIInChI=1S/C3H6O3.2C2H4O2S/c4-1-3(6)2-5;2*3-2(4)1-5/h4-5H,1-2H2;2*5H,1H2,(H,3,4)
InChIKeySCWYPNNOFTWHAO-UHFFFAOYSA-N
MW274.32 g/mol
LogP-1.46
Rot. Bonds4

About 1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid)

1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid) (PubChem CID 88802606) has the molecular formula C7H14O7S2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid).

Molecular Properties

Compound Name1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid)
PubChem CID88802606
Molecular FormulaC7H14O7S2
Molecular Weight274.32 g/mol
Exact Mass274.02
IUPAC Name1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid)
SMILESO=C(CO)CO.O=C(O)CS.O=C(O)CS
InChIInChI=1S/C3H6O3.2C2H4O2S/c4-1-3(6)2-5;2*3-2(4)1-5/h4-5H,1-2H2;2*5H,1H2,(H,3,4)
InChIKeySCWYPNNOFTWHAO-UHFFFAOYSA-N
XLogP-1.46
TPSA132.13 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.32
LogP ≤ 5-1.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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;bis(2-sulfanylacetic acid);hydrate
CID 175262329
ethane-1,2-dithiol;bis(2-sulfanylacetic acid)
CID 19352306
strontium;hydride;2-sulfanylacetic acid
CID 173001383
ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid)
CID 174802010
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 53442619
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid
CID 87122527
ethane-1,2-diamine;2-sulfanylacetic acid
CID 161137950
2-sulfanylacetic acid;sulfurous acid
CID 163597017

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid)?
The IUPAC name of 1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid) (CID 88802606) is 1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid).
What is the SMILES notation for 1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid)?
The canonical SMILES for 1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid) is O=C(CO)CO.O=C(O)CS.O=C(O)CS.
What is the InChIKey of 1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid)?
The InChIKey is SCWYPNNOFTWHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O3.2C2H4O2S/c4-1-3(6)2-5;2*3-2(4)1-5/h4-5H,1-2H2;2*5H,1H2,(H,3,4).
What are the key properties of 1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid)?
1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid) has a molecular weight of 274.32 g/mol, XLogP of -1.46, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid) is sourced from PubChem (CID 88802606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).