2,2-bis(sulfanyl)acetic acid;2-(2-hydroxyethyldisulfanyl)ethanol

C6H14O4S4 — CID 159349669

IUPAC2,2-bis(sulfanyl)acetic acid;2-(2-hydroxyethyldisulfanyl)ethanol
SMILESO=C(O)C(S)S.OCCSSCCO
InChIInChI=1S/C4H10O2S2.C2H4O2S2/c5-1-3-7-8-4-2-6;3-1(4)2(5)6/h5-6H,1-4H2;2,5-6H,(H,3,4)
InChIKeyLHEAKHXROOXKBB-UHFFFAOYSA-N
MW278.44 g/mol
LogP0.61
Rot. Bonds6

About 2,2-bis(sulfanyl)acetic acid;2-(2-hydroxyethyldisulfanyl)ethanol

2,2-bis(sulfanyl)acetic acid;2-(2-hydroxyethyldisulfanyl)ethanol (PubChem CID 159349669) has the molecular formula C6H14O4S4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2,2-bis(sulfanyl)acetic acid;2-(2-hydroxyethyldisulfanyl)ethanol.

Molecular Properties

Compound Name2,2-bis(sulfanyl)acetic acid;2-(2-hydroxyethyldisulfanyl)ethanol
PubChem CID159349669
Molecular FormulaC6H14O4S4
Molecular Weight278.44 g/mol
Exact Mass277.98
IUPAC Name2,2-bis(sulfanyl)acetic acid;2-(2-hydroxyethyldisulfanyl)ethanol
SMILESO=C(O)C(S)S.OCCSSCCO
InChIInChI=1S/C4H10O2S2.C2H4O2S2/c5-1-3-7-8-4-2-6;3-1(4)2(5)6/h5-6H,1-4H2;2,5-6H,(H,3,4)
InChIKeyLHEAKHXROOXKBB-UHFFFAOYSA-N
XLogP0.61
TPSA77.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid)
CID 135306906
bis(2-(2-hydroxyethyldisulfanyl)ethanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)
CID 158816599
2-(2-hydroxyethyldisulfanyl)ethanol;2-sulfanylbenzoic acid
CID 159877854
2-(2-hydroxyethylsulfanyl)ethanol;bis(3-sulfanylbutanoic acid)
CID 135306911
(2R)-2-amino-3-(2-hydroxyethyldisulfanyl)propanoate
CID 6857709
2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid)
CID 118376983
2-(propyldisulfanyl)ethanol
CID 11977395
2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid;2-amino-3-sulfanylpropanoic acid
CID 174858857
2-(2-hydroxyethyldisulfanyl)ethyl benzoate
CID 135307196
carbonothioic O,S-acid;bis(ethane-1,2-diol)
CID 174753400
2,3-bis(2-hydroxyethoxy)butanedioic acid
CID 174652716
3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid
CID 137365491

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(sulfanyl)acetic acid;2-(2-hydroxyethyldisulfanyl)ethanol?
The IUPAC name of 2,2-bis(sulfanyl)acetic acid;2-(2-hydroxyethyldisulfanyl)ethanol (CID 159349669) is 2,2-bis(sulfanyl)acetic acid;2-(2-hydroxyethyldisulfanyl)ethanol.
What is the SMILES notation for 2,2-bis(sulfanyl)acetic acid;2-(2-hydroxyethyldisulfanyl)ethanol?
The canonical SMILES for 2,2-bis(sulfanyl)acetic acid;2-(2-hydroxyethyldisulfanyl)ethanol is O=C(O)C(S)S.OCCSSCCO.
What is the InChIKey of 2,2-bis(sulfanyl)acetic acid;2-(2-hydroxyethyldisulfanyl)ethanol?
The InChIKey is LHEAKHXROOXKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2S2.C2H4O2S2/c5-1-3-7-8-4-2-6;3-1(4)2(5)6/h5-6H,1-4H2;2,5-6H,(H,3,4).
What are the key properties of 2,2-bis(sulfanyl)acetic acid;2-(2-hydroxyethyldisulfanyl)ethanol?
2,2-bis(sulfanyl)acetic acid;2-(2-hydroxyethyldisulfanyl)ethanol has a molecular weight of 278.44 g/mol, XLogP of 0.61, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(sulfanyl)acetic acid;2-(2-hydroxyethyldisulfanyl)ethanol is sourced from PubChem (CID 159349669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).