bis((hydroxymethyldisulfanyl)methanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)

C14H32O12S8 — CID 158380146

IUPACbis((hydroxymethyldisulfanyl)methanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)
SMILESO=C(O)CCS.O=C(O)CCS.O=C(O)CS.O=C(O)CS.OCSSCO.OCSSCO
InChIInChI=1S/2C3H6O2S.2C2H6O2S2.2C2H4O2S/c2*4-3(5)1-2-6;2*3-1-5-6-2-4;2*3-2(4)1-5/h2*6H,1-2H2,(H,4,5);2*3-4H,1-2H2;2*5H,1H2,(H,3,4)
InChIKeyGVRNSEMLOZSKLK-UHFFFAOYSA-N
MW648.93 g/mol
LogP1.32
Rot. Bonds12

About bis((hydroxymethyldisulfanyl)methanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)

bis((hydroxymethyldisulfanyl)methanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid) (PubChem CID 158380146) has the molecular formula C14H32O12S8 and a molecular weight of 648.93 g/mol. Its IUPAC name is bis((hydroxymethyldisulfanyl)methanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid).

Molecular Properties

Compound Namebis((hydroxymethyldisulfanyl)methanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)
PubChem CID158380146
Molecular FormulaC14H32O12S8
Molecular Weight648.93 g/mol
Exact Mass647.97
IUPAC Namebis((hydroxymethyldisulfanyl)methanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)
SMILESO=C(O)CCS.O=C(O)CCS.O=C(O)CS.O=C(O)CS.OCSSCO.OCSSCO
InChIInChI=1S/2C3H6O2S.2C2H6O2S2.2C2H4O2S/c2*4-3(5)1-2-6;2*3-1-5-6-2-4;2*3-2(4)1-5/h2*6H,1-2H2,(H,4,5);2*3-4H,1-2H2;2*5H,1H2,(H,3,4)
InChIKeyGVRNSEMLOZSKLK-UHFFFAOYSA-N
XLogP1.32
TPSA230.12 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 51.32
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-(2-hydroxyethyldisulfanyl)ethanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)
CID 158816599
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid)
CID 161360029
manganese;3-sulfanylpropanoic acid;zinc
CID 161292354
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid)
CID 161074725
ethane-1,2-dithiol;bis(2-sulfanylacetic acid)
CID 19352306
disodium;3-sulfanylpropanoic acid;carbonate
CID 174941385
3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
CID 174828911
2-hydroxy-2-oxoethanethiolate;bis(3-sulfanylpropanoic acid);titanium
CID 90659589
manganese;2-sulfanylacetic acid
CID 175094975
cobalt;2-sulfanylacetic acid
CID 88801503
CID 57473469
CID 57473469
2-sulfanylacetic acid;hydrochloride
CID 87316601

Frequently Asked Questions

What is the IUPAC name of bis((hydroxymethyldisulfanyl)methanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)?
The IUPAC name of bis((hydroxymethyldisulfanyl)methanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid) (CID 158380146) is bis((hydroxymethyldisulfanyl)methanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid).
What is the SMILES notation for bis((hydroxymethyldisulfanyl)methanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)?
The canonical SMILES for bis((hydroxymethyldisulfanyl)methanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid) is O=C(O)CCS.O=C(O)CCS.O=C(O)CS.O=C(O)CS.OCSSCO.OCSSCO.
What is the InChIKey of bis((hydroxymethyldisulfanyl)methanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)?
The InChIKey is GVRNSEMLOZSKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6O2S.2C2H6O2S2.2C2H4O2S/c2*4-3(5)1-2-6;2*3-1-5-6-2-4;2*3-2(4)1-5/h2*6H,1-2H2,(H,4,5);2*3-4H,1-2H2;2*5H,1H2,(H,3,4).
What are the key properties of bis((hydroxymethyldisulfanyl)methanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)?
bis((hydroxymethyldisulfanyl)methanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid) has a molecular weight of 648.93 g/mol, XLogP of 1.32, 12 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis((hydroxymethyldisulfanyl)methanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid) is sourced from PubChem (CID 158380146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).