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

C8H12O4S — CID 117266153

IUPAC(Z)-3-(1,1-dioxothian-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C\C1CCCS(=O)(=O)C1
InChIInChI=1S/C8H12O4S/c9-8(10)4-3-7-2-1-5-13(11,12)6-7/h3-4,7H,1-2,5-6H2,(H,9,10)/b4-3-
InChIKeyWQJOIWPEBKUQRM-ARJAWSKDSA-N
MW204.25 g/mol
LogP0.45
Rot. Bonds2

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

(Z)-3-(1,1-dioxothian-3-yl)prop-2-enoic acid (PubChem CID 117266153) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is (Z)-3-(1,1-dioxothian-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1,1-dioxothian-3-yl)prop-2-enoic acid
PubChem CID117266153
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name(Z)-3-(1,1-dioxothian-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C\C1CCCS(=O)(=O)C1
InChIInChI=1S/C8H12O4S/c9-8(10)4-3-7-2-1-5-13(11,12)6-7/h3-4,7H,1-2,5-6H2,(H,9,10)/b4-3-
InChIKeyWQJOIWPEBKUQRM-ARJAWSKDSA-N
XLogP0.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.45
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)-3-(1,1-dioxothian-3-yl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(1,1-dioxothian-3-yl)prop-2-enoic acid (CID 117266153) is (Z)-3-(1,1-dioxothian-3-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(1,1-dioxothian-3-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(1,1-dioxothian-3-yl)prop-2-enoic acid is O=C(O)/C=C\C1CCCS(=O)(=O)C1.
What is the InChIKey of (Z)-3-(1,1-dioxothian-3-yl)prop-2-enoic acid?
The InChIKey is WQJOIWPEBKUQRM-ARJAWSKDSA-N. The full InChI is InChI=1S/C8H12O4S/c9-8(10)4-3-7-2-1-5-13(11,12)6-7/h3-4,7H,1-2,5-6H2,(H,9,10)/b4-3-.
What are the key properties of (Z)-3-(1,1-dioxothian-3-yl)prop-2-enoic acid?
(Z)-3-(1,1-dioxothian-3-yl)prop-2-enoic acid has a molecular weight of 204.25 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,1-dioxothian-3-yl)prop-2-enoic acid is sourced from PubChem (CID 117266153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).