(Z)-2-(2-sulfanylethoxy)but-2-enedioic acid

C6H8O5S — CID 87586983

IUPAC(Z)-2-(2-sulfanylethoxy)but-2-enedioic acid
SMILESO=C(O)/C=C(\OCCS)C(=O)O
InChIInChI=1S/C6H8O5S/c7-5(8)3-4(6(9)10)11-1-2-12/h3,12H,1-2H2,(H,7,8)(H,9,10)/b4-3-
InChIKeyHWLLXTSCUZLETM-ARJAWSKDSA-N
MW192.19 g/mol
LogP-0.01
Rot. Bonds5

About (Z)-2-(2-sulfanylethoxy)but-2-enedioic acid

(Z)-2-(2-sulfanylethoxy)but-2-enedioic acid (PubChem CID 87586983) has the molecular formula C6H8O5S and a molecular weight of 192.19 g/mol. Its IUPAC name is (Z)-2-(2-sulfanylethoxy)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(2-sulfanylethoxy)but-2-enedioic acid
PubChem CID87586983
Molecular FormulaC6H8O5S
Molecular Weight192.19 g/mol
Exact Mass192.01
IUPAC Name(Z)-2-(2-sulfanylethoxy)but-2-enedioic acid
SMILESO=C(O)/C=C(\OCCS)C(=O)O
InChIInChI=1S/C6H8O5S/c7-5(8)3-4(6(9)10)11-1-2-12/h3,12H,1-2H2,(H,7,8)(H,9,10)/b4-3-
InChIKeyHWLLXTSCUZLETM-ARJAWSKDSA-N
XLogP-0.01
TPSA83.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxyethoxy)but-2-enedioic acid
CID 173452193
2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid
CID 73457546
2-butylperoxybut-2-enedioic acid
CID 54529508
2-prop-2-enylperoxybut-2-enedioic acid
CID 173197280
(E)-2-perchloryloxybut-2-enedioic acid
CID 142671444
3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid
CID 174839836
4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid
CID 19891098
2-butoxybut-2-enoic acid
CID 174830765
acetic acid;2-(2-sulfanylethoxy)ethanethiol
CID 162307882
2-sulfanylacetic acid;2-(2-sulfanylethoxy)ethanethiol
CID 174804995
sodium;hydride;2-sulfanylethyl 2-oxopropanoate
CID 173386827
4,6-bis(2-sulfanylethoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 139940803

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-sulfanylethoxy)but-2-enedioic acid?
The IUPAC name of (Z)-2-(2-sulfanylethoxy)but-2-enedioic acid (CID 87586983) is (Z)-2-(2-sulfanylethoxy)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(2-sulfanylethoxy)but-2-enedioic acid?
The canonical SMILES for (Z)-2-(2-sulfanylethoxy)but-2-enedioic acid is O=C(O)/C=C(\OCCS)C(=O)O.
What is the InChIKey of (Z)-2-(2-sulfanylethoxy)but-2-enedioic acid?
The InChIKey is HWLLXTSCUZLETM-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H8O5S/c7-5(8)3-4(6(9)10)11-1-2-12/h3,12H,1-2H2,(H,7,8)(H,9,10)/b4-3-.
What are the key properties of (Z)-2-(2-sulfanylethoxy)but-2-enedioic acid?
(Z)-2-(2-sulfanylethoxy)but-2-enedioic acid has a molecular weight of 192.19 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 (Z)-2-(2-sulfanylethoxy)but-2-enedioic acid is sourced from PubChem (CID 87586983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).