bis(2-(2-hydroxyethyldisulfanyl)ethanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)

C18H40O12S8 — CID 158816599

IUPACbis(2-(2-hydroxyethyldisulfanyl)ethanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)
SMILESO=C(O)CCS.O=C(O)CCS.O=C(O)CS.O=C(O)CS.OCCSSCCO.OCCSSCCO
InChIInChI=1S/2C4H10O2S2.2C3H6O2S.2C2H4O2S/c2*5-1-3-7-8-4-2-6;2*4-3(5)1-2-6;2*3-2(4)1-5/h2*5-6H,1-4H2;2*6H,1-2H2,(H,4,5);2*5H,1H2,(H,3,4)
InChIKeyIVISKQDQSWARDB-UHFFFAOYSA-N
MW705.04 g/mol
LogP1.49
Rot. Bonds16

About bis(2-(2-hydroxyethyldisulfanyl)ethanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)

bis(2-(2-hydroxyethyldisulfanyl)ethanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid) (PubChem CID 158816599) has the molecular formula C18H40O12S8 and a molecular weight of 705.04 g/mol. Its IUPAC name is bis(2-(2-hydroxyethyldisulfanyl)ethanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid).

Molecular Properties

Compound Namebis(2-(2-hydroxyethyldisulfanyl)ethanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)
PubChem CID158816599
Molecular FormulaC18H40O12S8
Molecular Weight705.04 g/mol
Exact Mass704.03
IUPAC Namebis(2-(2-hydroxyethyldisulfanyl)ethanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)
SMILESO=C(O)CCS.O=C(O)CCS.O=C(O)CS.O=C(O)CS.OCCSSCCO.OCCSSCCO
InChIInChI=1S/2C4H10O2S2.2C3H6O2S.2C2H4O2S/c2*5-1-3-7-8-4-2-6;2*4-3(5)1-2-6;2*3-2(4)1-5/h2*5-6H,1-4H2;2*6H,1-2H2,(H,4,5);2*5H,1H2,(H,3,4)
InChIKeyIVISKQDQSWARDB-UHFFFAOYSA-N
XLogP1.49
TPSA230.12 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.04
LogP ≤ 51.49
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis((hydroxymethyldisulfanyl)methanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)
CID 158380146
2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid)
CID 118376983
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid)
CID 161360029
manganese;3-sulfanylpropanoic acid;zinc
CID 161292354
3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
CID 174828911
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid)
CID 161074725
2,2-bis(sulfanyl)acetic acid;2-(2-hydroxyethyldisulfanyl)ethanol
CID 159349669
ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate
CID 175262329
butan-1-ol;bis(3-sulfanylpropanoic acid)
CID 175949702
ethane-1,2-dithiol;bis(2-sulfanylacetic acid)
CID 19352306
disodium;3-sulfanylpropanoic acid;carbonate
CID 174941385
2-hydroxy-2-oxoethanethiolate;bis(3-sulfanylpropanoic acid);titanium
CID 90659589

Frequently Asked Questions

What is the IUPAC name of bis(2-(2-hydroxyethyldisulfanyl)ethanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)?
The IUPAC name of bis(2-(2-hydroxyethyldisulfanyl)ethanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid) (CID 158816599) is bis(2-(2-hydroxyethyldisulfanyl)ethanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid).
What is the SMILES notation for bis(2-(2-hydroxyethyldisulfanyl)ethanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)?
The canonical SMILES for bis(2-(2-hydroxyethyldisulfanyl)ethanol);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.OCCSSCCO.OCCSSCCO.
What is the InChIKey of bis(2-(2-hydroxyethyldisulfanyl)ethanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)?
The InChIKey is IVISKQDQSWARDB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H10O2S2.2C3H6O2S.2C2H4O2S/c2*5-1-3-7-8-4-2-6;2*4-3(5)1-2-6;2*3-2(4)1-5/h2*5-6H,1-4H2;2*6H,1-2H2,(H,4,5);2*5H,1H2,(H,3,4).
What are the key properties of bis(2-(2-hydroxyethyldisulfanyl)ethanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)?
bis(2-(2-hydroxyethyldisulfanyl)ethanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid) has a molecular weight of 705.04 g/mol, XLogP of 1.49, 16 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2-hydroxyethyldisulfanyl)ethanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid) is sourced from PubChem (CID 158816599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).