(Z)-but-2-enedioic acid;propanedithioic acid

C7H10O4S2 — CID 174918117

IUPAC(Z)-but-2-enedioic acid;propanedithioic acid
SMILESCCC(=S)S.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C4H4O4.C3H6S2/c5-3(6)1-2-4(7)8;1-2-3(4)5/h1-2H,(H,5,6)(H,7,8);2H2,1H3,(H,4,5)/b2-1-;
InChIKeyRRFVICHNMRNIDI-ODZAUARKSA-N
MW222.29 g/mol
LogP1.37
Rot. Bonds3

About (Z)-but-2-enedioic acid;propanedithioic acid

(Z)-but-2-enedioic acid;propanedithioic acid (PubChem CID 174918117) has the molecular formula C7H10O4S2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;propanedithioic acid.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;propanedithioic acid
PubChem CID174918117
Molecular FormulaC7H10O4S2
Molecular Weight222.29 g/mol
Exact Mass222.00
IUPAC Name(Z)-but-2-enedioic acid;propanedithioic acid
SMILESCCC(=S)S.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C4H4O4.C3H6S2/c5-3(6)1-2-4(7)8;1-2-3(4)5/h1-2H,(H,5,6)(H,7,8);2H2,1H3,(H,4,5)/b2-1-;
InChIKeyRRFVICHNMRNIDI-ODZAUARKSA-N
XLogP1.37
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;propanoic acid
CID 88602405
(E)-but-2-enedioic acid;ethanamine
CID 173189224
(E)-pent-2-enoic acid
CID 638122
4-sulfanylidenepent-2-enoic acid
CID 87249220
(2E,4E)-4-ethylhexa-2,4-dienoic acid
CID 10942523
but-1-ene;(Z)-but-2-enedioic acid
CID 88615133
pent-2-enoic acid;hydrochloride
CID 156883966
but-2-enedioic acid;undecane
CID 157202832
(Z)-but-2-enedioic acid;triethyl(methyl)azanium
CID 87389837
tris(but-2-enedioic acid);hydrate
CID 173409563
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;manganese
CID 87121555

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;propanedithioic acid?
The IUPAC name of (Z)-but-2-enedioic acid;propanedithioic acid (CID 174918117) is (Z)-but-2-enedioic acid;propanedithioic acid.
What is the SMILES notation for (Z)-but-2-enedioic acid;propanedithioic acid?
The canonical SMILES for (Z)-but-2-enedioic acid;propanedithioic acid is CCC(=S)S.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;propanedithioic acid?
The InChIKey is RRFVICHNMRNIDI-ODZAUARKSA-N. The full InChI is InChI=1S/C4H4O4.C3H6S2/c5-3(6)1-2-4(7)8;1-2-3(4)5/h1-2H,(H,5,6)(H,7,8);2H2,1H3,(H,4,5)/b2-1-;.
What are the key properties of (Z)-but-2-enedioic acid;propanedithioic acid?
(Z)-but-2-enedioic acid;propanedithioic acid has a molecular weight of 222.29 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;propanedithioic acid is sourced from PubChem (CID 174918117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).