but-3-enoic acid;1,3,4-thiadiazolidine-2,5-dithione

C6H8N2O2S3 — CID 174955796

IUPACbut-3-enoic acid;1,3,4-thiadiazolidine-2,5-dithione
SMILESC=CCC(=O)O.S=c1[nH][nH]c(=S)s1
InChIInChI=1S/C4H6O2.C2H2N2S3/c1-2-3-4(5)6;5-1-3-4-2(6)7-1/h2H,1,3H2,(H,5,6);(H,3,5)(H,4,6)
InChIKeyVGEQIENFLUWQAU-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.51
Rot. Bonds2

About but-3-enoic acid;1,3,4-thiadiazolidine-2,5-dithione

but-3-enoic acid;1,3,4-thiadiazolidine-2,5-dithione (PubChem CID 174955796) has the molecular formula C6H8N2O2S3 and a molecular weight of 236.34 g/mol. Its IUPAC name is but-3-enoic acid;1,3,4-thiadiazolidine-2,5-dithione.

Molecular Properties

Compound Namebut-3-enoic acid;1,3,4-thiadiazolidine-2,5-dithione
PubChem CID174955796
Molecular FormulaC6H8N2O2S3
Molecular Weight236.34 g/mol
Exact Mass235.97
IUPAC Namebut-3-enoic acid;1,3,4-thiadiazolidine-2,5-dithione
SMILESC=CCC(=O)O.S=c1[nH][nH]c(=S)s1
InChIInChI=1S/C4H6O2.C2H2N2S3/c1-2-3-4(5)6;5-1-3-4-2(6)7-1/h2H,1,3H2,(H,5,6);(H,3,5)(H,4,6)
InChIKeyVGEQIENFLUWQAU-UHFFFAOYSA-N
XLogP2.51
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enoic acid;1,3,4-thiadiazolidine-2,5-dithione?
The IUPAC name of but-3-enoic acid;1,3,4-thiadiazolidine-2,5-dithione (CID 174955796) is but-3-enoic acid;1,3,4-thiadiazolidine-2,5-dithione.
What is the SMILES notation for but-3-enoic acid;1,3,4-thiadiazolidine-2,5-dithione?
The canonical SMILES for but-3-enoic acid;1,3,4-thiadiazolidine-2,5-dithione is C=CCC(=O)O.S=c1[nH][nH]c(=S)s1.
What is the InChIKey of but-3-enoic acid;1,3,4-thiadiazolidine-2,5-dithione?
The InChIKey is VGEQIENFLUWQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H2N2S3/c1-2-3-4(5)6;5-1-3-4-2(6)7-1/h2H,1,3H2,(H,5,6);(H,3,5)(H,4,6).
What are the key properties of but-3-enoic acid;1,3,4-thiadiazolidine-2,5-dithione?
but-3-enoic acid;1,3,4-thiadiazolidine-2,5-dithione has a molecular weight of 236.34 g/mol, XLogP of 2.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoic acid;1,3,4-thiadiazolidine-2,5-dithione is sourced from PubChem (CID 174955796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).