(Z)-5-(1,1-dioxothiolan-2-yl)pent-3-enoic acid

C9H14O4S — CID 117267691

IUPAC(Z)-5-(1,1-dioxothiolan-2-yl)pent-3-enoic acid
SMILESO=C(O)C/C=C\CC1CCCS1(=O)=O
InChIInChI=1S/C9H14O4S/c10-9(11)6-2-1-4-8-5-3-7-14(8,12)13/h1-2,8H,3-7H2,(H,10,11)/b2-1-
InChIKeyWWZQQDOLUZNOJT-UPHRSURJSA-N
MW218.27 g/mol
LogP0.98
Rot. Bonds4

About (Z)-5-(1,1-dioxothiolan-2-yl)pent-3-enoic acid

(Z)-5-(1,1-dioxothiolan-2-yl)pent-3-enoic acid (PubChem CID 117267691) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is (Z)-5-(1,1-dioxothiolan-2-yl)pent-3-enoic acid.

Molecular Properties

Compound Name(Z)-5-(1,1-dioxothiolan-2-yl)pent-3-enoic acid
PubChem CID117267691
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name(Z)-5-(1,1-dioxothiolan-2-yl)pent-3-enoic acid
SMILESO=C(O)C/C=C\CC1CCCS1(=O)=O
InChIInChI=1S/C9H14O4S/c10-9(11)6-2-1-4-8-5-3-7-14(8,12)13/h1-2,8H,3-7H2,(H,10,11)/b2-1-
InChIKeyWWZQQDOLUZNOJT-UPHRSURJSA-N
XLogP0.98
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-(1,1-dioxothiolan-2-yl)pent-3-enoic acid?
The IUPAC name of (Z)-5-(1,1-dioxothiolan-2-yl)pent-3-enoic acid (CID 117267691) is (Z)-5-(1,1-dioxothiolan-2-yl)pent-3-enoic acid.
What is the SMILES notation for (Z)-5-(1,1-dioxothiolan-2-yl)pent-3-enoic acid?
The canonical SMILES for (Z)-5-(1,1-dioxothiolan-2-yl)pent-3-enoic acid is O=C(O)C/C=C\CC1CCCS1(=O)=O.
What is the InChIKey of (Z)-5-(1,1-dioxothiolan-2-yl)pent-3-enoic acid?
The InChIKey is WWZQQDOLUZNOJT-UPHRSURJSA-N. The full InChI is InChI=1S/C9H14O4S/c10-9(11)6-2-1-4-8-5-3-7-14(8,12)13/h1-2,8H,3-7H2,(H,10,11)/b2-1-.
What are the key properties of (Z)-5-(1,1-dioxothiolan-2-yl)pent-3-enoic acid?
(Z)-5-(1,1-dioxothiolan-2-yl)pent-3-enoic acid has a molecular weight of 218.27 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(1,1-dioxothiolan-2-yl)pent-3-enoic acid is sourced from PubChem (CID 117267691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).