2-(1-hydroxyethylsulfanyl)butanedioic acid

C6H10O5S — CID 174718817

IUPAC2-(1-hydroxyethylsulfanyl)butanedioic acid
SMILESCC(O)SC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H10O5S/c1-3(7)12-4(6(10)11)2-5(8)9/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyKIUSHMXKBOMIRZ-UHFFFAOYSA-N
MW194.21 g/mol
LogP-0.01
Rot. Bonds5

About 2-(1-hydroxyethylsulfanyl)butanedioic acid

2-(1-hydroxyethylsulfanyl)butanedioic acid (PubChem CID 174718817) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is 2-(1-hydroxyethylsulfanyl)butanedioic acid.

Molecular Properties

Compound Name2-(1-hydroxyethylsulfanyl)butanedioic acid
PubChem CID174718817
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name2-(1-hydroxyethylsulfanyl)butanedioic acid
SMILESCC(O)SC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H10O5S/c1-3(7)12-4(6(10)11)2-5(8)9/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyKIUSHMXKBOMIRZ-UHFFFAOYSA-N
XLogP-0.01
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(1-hydroxyethylsulfanyl)butanoic acid
CID 19078222
2-pentan-2-ylsulfanylbutanedioic acid
CID 88958866
2-(1-carboxy-2-sulfanylethyl)sulfanylbutanedioic acid
CID 90883718
2-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioic acid
CID 139651939
CID 90459779
CID 90459779
3-hydroxy-4-propan-2-yloxybutanoic acid
CID 65416827
3-hydroxy-4-methylsulfanylbutanoic acid
CID 82771148
(2S)-2-decylsulfanylbutanedioic acid
CID 124527850
3-methylbutanoic acid
CID 20849036
2-nitrosulfanylbutanedioic acid
CID 175606440
(3S)-3-aminobutanoic acid;hydrochloride
CID 2761505
2-hydroxybutanedioic acid;hydrate;hydrochloride
CID 172717640

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethylsulfanyl)butanedioic acid?
The IUPAC name of 2-(1-hydroxyethylsulfanyl)butanedioic acid (CID 174718817) is 2-(1-hydroxyethylsulfanyl)butanedioic acid.
What is the SMILES notation for 2-(1-hydroxyethylsulfanyl)butanedioic acid?
The canonical SMILES for 2-(1-hydroxyethylsulfanyl)butanedioic acid is CC(O)SC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1-hydroxyethylsulfanyl)butanedioic acid?
The InChIKey is KIUSHMXKBOMIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c1-3(7)12-4(6(10)11)2-5(8)9/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-(1-hydroxyethylsulfanyl)butanedioic acid?
2-(1-hydroxyethylsulfanyl)butanedioic acid has a molecular weight of 194.21 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethylsulfanyl)butanedioic acid is sourced from PubChem (CID 174718817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).