2-(1-carboxy-2-sulfanylethyl)sulfanylbutanedioic acid

C7H10O6S2 — CID 90883718

IUPAC2-(1-carboxy-2-sulfanylethyl)sulfanylbutanedioic acid
SMILESO=C(O)CC(SC(CS)C(=O)O)C(=O)O
InChIInChI=1S/C7H10O6S2/c8-5(9)1-3(6(10)11)15-4(2-14)7(12)13/h3-4,14H,1-2H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyLXZCBJGNLTXENJ-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.03
Rot. Bonds7

About 2-(1-carboxy-2-sulfanylethyl)sulfanylbutanedioic acid

2-(1-carboxy-2-sulfanylethyl)sulfanylbutanedioic acid (PubChem CID 90883718) has the molecular formula C7H10O6S2 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-(1-carboxy-2-sulfanylethyl)sulfanylbutanedioic acid.

Molecular Properties

Compound Name2-(1-carboxy-2-sulfanylethyl)sulfanylbutanedioic acid
PubChem CID90883718
Molecular FormulaC7H10O6S2
Molecular Weight254.28 g/mol
Exact Mass253.99
IUPAC Name2-(1-carboxy-2-sulfanylethyl)sulfanylbutanedioic acid
SMILESO=C(O)CC(SC(CS)C(=O)O)C(=O)O
InChIInChI=1S/C7H10O6S2/c8-5(9)1-3(6(10)11)15-4(2-14)7(12)13/h3-4,14H,1-2H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyLXZCBJGNLTXENJ-UHFFFAOYSA-N
XLogP0.03
TPSA111.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hydroxyethylsulfanyl)butanedioic acid
CID 174718817
2-pentan-2-ylsulfanylbutanedioic acid
CID 88958866
2-nitrosulfanylbutanedioic acid
CID 175606440
2-prop-2-enoylsulfanylbutanedioic acid
CID 141440741
(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-sulfanylpropanoic acid
CID 161444930
(2S)-2-decylsulfanylbutanedioic acid
CID 124527850
sodium;2-carboxyoxysulfanylbutanedioic acid;hydrogen carbonate
CID 23681814
2-sulfanylacetic acid;hydrochloride
CID 87316601
2-hydroxybutanedioic acid;hydrate;hydrochloride
CID 172717640
sulfane;(2S)-2-sulfanylbutanedioic acid
CID 161122620
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid
CID 87199417

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxy-2-sulfanylethyl)sulfanylbutanedioic acid?
The IUPAC name of 2-(1-carboxy-2-sulfanylethyl)sulfanylbutanedioic acid (CID 90883718) is 2-(1-carboxy-2-sulfanylethyl)sulfanylbutanedioic acid.
What is the SMILES notation for 2-(1-carboxy-2-sulfanylethyl)sulfanylbutanedioic acid?
The canonical SMILES for 2-(1-carboxy-2-sulfanylethyl)sulfanylbutanedioic acid is O=C(O)CC(SC(CS)C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-carboxy-2-sulfanylethyl)sulfanylbutanedioic acid?
The InChIKey is LXZCBJGNLTXENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O6S2/c8-5(9)1-3(6(10)11)15-4(2-14)7(12)13/h3-4,14H,1-2H2,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 2-(1-carboxy-2-sulfanylethyl)sulfanylbutanedioic acid?
2-(1-carboxy-2-sulfanylethyl)sulfanylbutanedioic acid has a molecular weight of 254.28 g/mol, XLogP of 0.03, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxy-2-sulfanylethyl)sulfanylbutanedioic acid is sourced from PubChem (CID 90883718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).