2-(2-hydroxyethyldisulfanyl)ethanol;2-sulfanylbenzoic acid

C11H16O4S3 — CID 159877854

IUPAC2-(2-hydroxyethyldisulfanyl)ethanol;2-sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1S.OCCSSCCO
InChIInChI=1S/C7H6O2S.C4H10O2S2/c8-7(9)5-3-1-2-4-6(5)10;5-1-3-7-8-4-2-6/h1-4,10H,(H,8,9);5-6H,1-4H2
InChIKeyNTDGOEVOQWRWLM-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.03
Rot. Bonds6

About 2-(2-hydroxyethyldisulfanyl)ethanol;2-sulfanylbenzoic acid

2-(2-hydroxyethyldisulfanyl)ethanol;2-sulfanylbenzoic acid (PubChem CID 159877854) has the molecular formula C11H16O4S3 and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-(2-hydroxyethyldisulfanyl)ethanol;2-sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(2-hydroxyethyldisulfanyl)ethanol;2-sulfanylbenzoic acid
PubChem CID159877854
Molecular FormulaC11H16O4S3
Molecular Weight308.45 g/mol
Exact Mass308.02
IUPAC Name2-(2-hydroxyethyldisulfanyl)ethanol;2-sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1S.OCCSSCCO
InChIInChI=1S/C7H6O2S.C4H10O2S2/c8-7(9)5-3-1-2-4-6(5)10;5-1-3-7-8-4-2-6/h1-4,10H,(H,8,9);5-6H,1-4H2
InChIKeyNTDGOEVOQWRWLM-UHFFFAOYSA-N
XLogP2.03
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-sulfanylbenzoic acid
CID 5443
methanediol;phthalic acid
CID 70525231
2-sulfanylbenzoic acid;tetrabutylazanium
CID 174440001
2-[2-(2-hydroxyethyl)phenyl]sulfanylbenzoic acid
CID 170908709
2,2-bis(sulfanyl)acetic acid;2-(2-hydroxyethyldisulfanyl)ethanol
CID 159349669
2-(2-hydroxyethyl)benzene-1,3-dicarboxylic acid
CID 19913521
phthalic acid;hydrobromide
CID 71236392
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane
CID 160722778
2-(2-hydroxyethyldisulfanyl)ethyl benzoate
CID 135307196
S-methyl 2-sulfanylbenzenecarbothioate
CID 87476324

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyldisulfanyl)ethanol;2-sulfanylbenzoic acid?
The IUPAC name of 2-(2-hydroxyethyldisulfanyl)ethanol;2-sulfanylbenzoic acid (CID 159877854) is 2-(2-hydroxyethyldisulfanyl)ethanol;2-sulfanylbenzoic acid.
What is the SMILES notation for 2-(2-hydroxyethyldisulfanyl)ethanol;2-sulfanylbenzoic acid?
The canonical SMILES for 2-(2-hydroxyethyldisulfanyl)ethanol;2-sulfanylbenzoic acid is O=C(O)c1ccccc1S.OCCSSCCO.
What is the InChIKey of 2-(2-hydroxyethyldisulfanyl)ethanol;2-sulfanylbenzoic acid?
The InChIKey is NTDGOEVOQWRWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2S.C4H10O2S2/c8-7(9)5-3-1-2-4-6(5)10;5-1-3-7-8-4-2-6/h1-4,10H,(H,8,9);5-6H,1-4H2.
What are the key properties of 2-(2-hydroxyethyldisulfanyl)ethanol;2-sulfanylbenzoic acid?
2-(2-hydroxyethyldisulfanyl)ethanol;2-sulfanylbenzoic acid has a molecular weight of 308.45 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyldisulfanyl)ethanol;2-sulfanylbenzoic acid is sourced from PubChem (CID 159877854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).