2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid)

C12H26O6S4 — CID 135306906

IUPAC2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid)
SMILESCC(S)CC(=O)O.CC(S)CC(=O)O.OCCSSCCO
InChIInChI=1S/C4H10O2S2.2C4H8O2S/c5-1-3-7-8-4-2-6;2*1-3(7)2-4(5)6/h5-6H,1-4H2;2*3,7H,2H2,1H3,(H,5,6)
InChIKeyDZJCKRLYJYZGQR-UHFFFAOYSA-N
MW394.60 g/mol
LogP1.91
Rot. Bonds9

About 2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid)

2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid) (PubChem CID 135306906) has the molecular formula C12H26O6S4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid).

Molecular Properties

Compound Name2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid)
PubChem CID135306906
Molecular FormulaC12H26O6S4
Molecular Weight394.60 g/mol
Exact Mass394.06
IUPAC Name2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid)
SMILESCC(S)CC(=O)O.CC(S)CC(=O)O.OCCSSCCO
InChIInChI=1S/C4H10O2S2.2C4H8O2S/c5-1-3-7-8-4-2-6;2*1-3(7)2-4(5)6/h5-6H,1-4H2;2*3,7H,2H2,1H3,(H,5,6)
InChIKeyDZJCKRLYJYZGQR-UHFFFAOYSA-N
XLogP1.91
TPSA115.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 51.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

2-(2-hydroxyethylsulfanyl)ethanol;bis(3-sulfanylbutanoic acid)
CID 135306911
ethane-1,2-diol;tris(3-sulfanylbutanoic acid)
CID 175745921
2,2-bis(sulfanyl)acetic acid;2-(2-hydroxyethyldisulfanyl)ethanol
CID 159349669
cyclohexane-1,1-diol;bis(3-sulfanylbutanoic acid)
CID 87478932
bis(2-(2-hydroxyethyldisulfanyl)ethanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)
CID 158816599
2-oxo-4-sulfanylpentanoic acid
CID 88696921
2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid)
CID 162141314
3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid
CID 137365491
3-methylbutanoic acid
CID 20849036
3-amino-4-sulfanylpentanoic acid
CID 57282100
2-(3-sulfanylbutanoyloxy)ethylsulfanylformic acid
CID 172730193
4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid
CID 10867187

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid)?
The IUPAC name of 2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid) (CID 135306906) is 2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid).
What is the SMILES notation for 2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid)?
The canonical SMILES for 2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid) is CC(S)CC(=O)O.CC(S)CC(=O)O.OCCSSCCO.
What is the InChIKey of 2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid)?
The InChIKey is DZJCKRLYJYZGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2S2.2C4H8O2S/c5-1-3-7-8-4-2-6;2*1-3(7)2-4(5)6/h5-6H,1-4H2;2*3,7H,2H2,1H3,(H,5,6).
What are the key properties of 2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid)?
2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid) has a molecular weight of 394.60 g/mol, XLogP of 1.91, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid) is sourced from PubChem (CID 135306906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).