(Z)-4-(1,1-dioxothian-3-yl)but-2-enoic acid

C9H14O4S — CID 117266218

IUPAC(Z)-4-(1,1-dioxothian-3-yl)but-2-enoic acid
SMILESO=C(O)/C=C\CC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H14O4S/c10-9(11)5-1-3-8-4-2-6-14(12,13)7-8/h1,5,8H,2-4,6-7H2,(H,10,11)/b5-1-
InChIKeyAFDAPIACVSHKNV-KTAJNNJTSA-N
MW218.27 g/mol
LogP0.84
Rot. Bonds3

About (Z)-4-(1,1-dioxothian-3-yl)but-2-enoic acid

(Z)-4-(1,1-dioxothian-3-yl)but-2-enoic acid (PubChem CID 117266218) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is (Z)-4-(1,1-dioxothian-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1,1-dioxothian-3-yl)but-2-enoic acid
PubChem CID117266218
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name(Z)-4-(1,1-dioxothian-3-yl)but-2-enoic acid
SMILESO=C(O)/C=C\CC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H14O4S/c10-9(11)5-1-3-8-4-2-6-14(12,13)7-8/h1,5,8H,2-4,6-7H2,(H,10,11)/b5-1-
InChIKeyAFDAPIACVSHKNV-KTAJNNJTSA-N
XLogP0.84
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,1-dioxothian-3-yl)but-2-enoic acid?
The IUPAC name of (Z)-4-(1,1-dioxothian-3-yl)but-2-enoic acid (CID 117266218) is (Z)-4-(1,1-dioxothian-3-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-4-(1,1-dioxothian-3-yl)but-2-enoic acid?
The canonical SMILES for (Z)-4-(1,1-dioxothian-3-yl)but-2-enoic acid is O=C(O)/C=C\CC1CCCS(=O)(=O)C1.
What is the InChIKey of (Z)-4-(1,1-dioxothian-3-yl)but-2-enoic acid?
The InChIKey is AFDAPIACVSHKNV-KTAJNNJTSA-N. The full InChI is InChI=1S/C9H14O4S/c10-9(11)5-1-3-8-4-2-6-14(12,13)7-8/h1,5,8H,2-4,6-7H2,(H,10,11)/b5-1-.
What are the key properties of (Z)-4-(1,1-dioxothian-3-yl)but-2-enoic acid?
(Z)-4-(1,1-dioxothian-3-yl)but-2-enoic acid has a molecular weight of 218.27 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,1-dioxothian-3-yl)but-2-enoic acid is sourced from PubChem (CID 117266218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).