(E)-but-2-enedioic acid;3-(2-carboxyethylsulfanyl)propanoic acid;(Z)-2,3-dihydroxybut-2-enedioic acid

C14H18O14S — CID 158999056

IUPAC(E)-but-2-enedioic acid;3-(2-carboxyethylsulfanyl)propanoic acid;(Z)-2,3-dihydroxybut-2-enedioic acid
SMILESO=C(O)/C(O)=C(/O)C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)CCSCCC(=O)O
InChIInChI=1S/C6H10O4S.C4H4O6.C4H4O4/c7-5(8)1-3-11-4-2-6(9)10;5-1(3(7)8)2(6)4(9)10;5-3(6)1-2-4(7)8/h1-4H2,(H,7,8)(H,9,10);5-6H,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8)/b;2-1-;2-1+
InChIKeyWMBKGVYAPOZPRA-GAORIQBFSA-N
MW442.35 g/mol
LogP-0.14
Rot. Bonds10

About (E)-but-2-enedioic acid;3-(2-carboxyethylsulfanyl)propanoic acid;(Z)-2,3-dihydroxybut-2-enedioic acid

(E)-but-2-enedioic acid;3-(2-carboxyethylsulfanyl)propanoic acid;(Z)-2,3-dihydroxybut-2-enedioic acid (PubChem CID 158999056) has the molecular formula C14H18O14S and a molecular weight of 442.35 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-(2-carboxyethylsulfanyl)propanoic acid;(Z)-2,3-dihydroxybut-2-enedioic acid.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-(2-carboxyethylsulfanyl)propanoic acid;(Z)-2,3-dihydroxybut-2-enedioic acid
PubChem CID158999056
Molecular FormulaC14H18O14S
Molecular Weight442.35 g/mol
Exact Mass442.04
IUPAC Name(E)-but-2-enedioic acid;3-(2-carboxyethylsulfanyl)propanoic acid;(Z)-2,3-dihydroxybut-2-enedioic acid
SMILESO=C(O)/C(O)=C(/O)C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)CCSCCC(=O)O
InChIInChI=1S/C6H10O4S.C4H4O6.C4H4O4/c7-5(8)1-3-11-4-2-6(9)10;5-1(3(7)8)2(6)4(9)10;5-3(6)1-2-4(7)8/h1-4H2,(H,7,8)(H,9,10);5-6H,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8)/b;2-1-;2-1+
InChIKeyWMBKGVYAPOZPRA-GAORIQBFSA-N
XLogP-0.14
TPSA264.26 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 5-0.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
CID 174828911
(Z)-but-2-enedioic acid;hexanedioic acid
CID 87949231
barium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride
CID 175564709
acetic acid;butanedioic acid;(E)-but-2-enedioic acid
CID 158453165
3-(hydroxymethylsulfanyl)propanoic acid
CID 54452480
butanedioic acid;bis(but-2-enedioic acid);hexanedioic acid
CID 172744714
3-(2-carboxysulfanylethylsulfanyl)propanoic acid
CID 19020194
sodium 3-(2-carboxyethylsulfanyl)propanoate
CID 23662145
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
3-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471335
but-2-enedioic acid;molecular hydrogen
CID 173032424

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-(2-carboxyethylsulfanyl)propanoic acid;(Z)-2,3-dihydroxybut-2-enedioic acid?
The IUPAC name of (E)-but-2-enedioic acid;3-(2-carboxyethylsulfanyl)propanoic acid;(Z)-2,3-dihydroxybut-2-enedioic acid (CID 158999056) is (E)-but-2-enedioic acid;3-(2-carboxyethylsulfanyl)propanoic acid;(Z)-2,3-dihydroxybut-2-enedioic acid.
What is the SMILES notation for (E)-but-2-enedioic acid;3-(2-carboxyethylsulfanyl)propanoic acid;(Z)-2,3-dihydroxybut-2-enedioic acid?
The canonical SMILES for (E)-but-2-enedioic acid;3-(2-carboxyethylsulfanyl)propanoic acid;(Z)-2,3-dihydroxybut-2-enedioic acid is O=C(O)/C(O)=C(/O)C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)CCSCCC(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-(2-carboxyethylsulfanyl)propanoic acid;(Z)-2,3-dihydroxybut-2-enedioic acid?
The InChIKey is WMBKGVYAPOZPRA-GAORIQBFSA-N. The full InChI is InChI=1S/C6H10O4S.C4H4O6.C4H4O4/c7-5(8)1-3-11-4-2-6(9)10;5-1(3(7)8)2(6)4(9)10;5-3(6)1-2-4(7)8/h1-4H2,(H,7,8)(H,9,10);5-6H,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8)/b;2-1-;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-(2-carboxyethylsulfanyl)propanoic acid;(Z)-2,3-dihydroxybut-2-enedioic acid?
(E)-but-2-enedioic acid;3-(2-carboxyethylsulfanyl)propanoic acid;(Z)-2,3-dihydroxybut-2-enedioic acid has a molecular weight of 442.35 g/mol, XLogP of -0.14, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-(2-carboxyethylsulfanyl)propanoic acid;(Z)-2,3-dihydroxybut-2-enedioic acid is sourced from PubChem (CID 158999056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).