2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid)

C8H18O6S3 — CID 118376983

IUPAC2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid)
SMILESO=C(O)CS.O=C(O)CS.OCCSCCO
InChIInChI=1S/C4H10O2S.2C2H4O2S/c5-1-3-7-4-2-6;2*3-2(4)1-5/h5-6H,1-4H2;2*5H,1H2,(H,3,4)
InChIKeyPGILEVNTXKHSHZ-UHFFFAOYSA-N
MW306.43 g/mol
LogP-0.29
Rot. Bonds6

About 2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid)

2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid) (PubChem CID 118376983) has the molecular formula C8H18O6S3 and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid).

Molecular Properties

Compound Name2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid)
PubChem CID118376983
Molecular FormulaC8H18O6S3
Molecular Weight306.43 g/mol
Exact Mass306.03
IUPAC Name2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid)
SMILESO=C(O)CS.O=C(O)CS.OCCSCCO
InChIInChI=1S/C4H10O2S.2C2H4O2S/c5-1-3-7-4-2-6;2*3-2(4)1-5/h5-6H,1-4H2;2*5H,1H2,(H,3,4)
InChIKeyPGILEVNTXKHSHZ-UHFFFAOYSA-N
XLogP-0.29
TPSA115.06 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.43
LogP ≤ 5-0.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
CID 174828911
ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate
CID 175262329
bis(2-(2-hydroxyethyldisulfanyl)ethanol);bis(2-sulfanylacetic acid);bis(3-sulfanylpropanoic acid)
CID 158816599
2-(2-hydroxyethylsulfanyl)ethanol;bis(3-sulfanylbutanoic acid)
CID 135306911
2-sulfanylacetic acid;hydrochloride
CID 87316601
cobalt;2-sulfanylacetic acid
CID 88801503
manganese;2-sulfanylacetic acid
CID 175094975
CID 57473469
CID 57473469
2-sulfanylethanol;2-(2-sulfanylethylsulfanyl)ethanol
CID 159661309
1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid)
CID 88802606
2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
CID 174575627
ethane-1,2-dithiol;bis(2-sulfanylacetic acid)
CID 19352306

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid)?
The IUPAC name of 2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid) (CID 118376983) is 2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid).
What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid)?
The canonical SMILES for 2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid) is O=C(O)CS.O=C(O)CS.OCCSCCO.
What is the InChIKey of 2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid)?
The InChIKey is PGILEVNTXKHSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2S.2C2H4O2S/c5-1-3-7-4-2-6;2*3-2(4)1-5/h5-6H,1-4H2;2*5H,1H2,(H,3,4).
What are the key properties of 2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid)?
2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid) has a molecular weight of 306.43 g/mol, XLogP of -0.29, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid) is sourced from PubChem (CID 118376983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).