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

C9H14O4S — CID 117266141

IUPAC(Z)-4-(1,1-dioxothian-4-yl)but-2-enoic acid
SMILESO=C(O)/C=C\CC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H14O4S/c10-9(11)3-1-2-8-4-6-14(12,13)7-5-8/h1,3,8H,2,4-7H2,(H,10,11)/b3-1-
InChIKeyIRXNJKJWIMRJRZ-IWQZZHSRSA-N
MW218.27 g/mol
LogP0.84
Rot. Bonds3

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

(Z)-4-(1,1-dioxothian-4-yl)but-2-enoic acid (PubChem CID 117266141) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is (Z)-4-(1,1-dioxothian-4-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1,1-dioxothian-4-yl)but-2-enoic acid
PubChem CID117266141
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name(Z)-4-(1,1-dioxothian-4-yl)but-2-enoic acid
SMILESO=C(O)/C=C\CC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H14O4S/c10-9(11)3-1-2-8-4-6-14(12,13)7-5-8/h1,3,8H,2,4-7H2,(H,10,11)/b3-1-
InChIKeyIRXNJKJWIMRJRZ-IWQZZHSRSA-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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Related Compounds

(Z)-3-(1,1-dioxothian-4-yl)-2-fluoroprop-2-enoic acid
CID 105478886
(Z)-3-(1,1-dioxothian-3-yl)-2-fluoroprop-2-enoic acid
CID 115033191
(E)-3-(thian-4-yl)prop-2-enoic acid
CID 19755607
2-(1,1-Dioxothian-4-ylidene)acetic acid
CID 21224157
3-(Thian-4-yl)prop-2-enoic acid
CID 54398835
2-(1,1-Dioxothian-3-ylidene)acetic acid
CID 77012942
(2Z,4E)-5-(thian-4-yl)penta-2,4-dienoic acid
CID 115021472
(2Z,4E)-5-(1,1-dioxothian-3-yl)penta-2,4-dienoic acid
CID 115037792
(2Z,4E)-5-(1,1-dioxothian-4-yl)penta-2,4-dienoic acid
CID 115037793
(Z)-3-(1,1-dioxothiolan-3-yl)prop-2-enoic acid
CID 117266103
(Z)-3-(1,1-dioxothian-4-yl)prop-2-enoic acid
CID 117266113
methyl (Z)-3-(1,1-dioxothian-4-yl)prop-2-enoate
CID 117266114

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,1-dioxothian-4-yl)but-2-enoic acid?
The IUPAC name of (Z)-4-(1,1-dioxothian-4-yl)but-2-enoic acid (CID 117266141) is (Z)-4-(1,1-dioxothian-4-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-4-(1,1-dioxothian-4-yl)but-2-enoic acid?
The canonical SMILES for (Z)-4-(1,1-dioxothian-4-yl)but-2-enoic acid is O=C(O)/C=C\CC1CCS(=O)(=O)CC1.
What is the InChIKey of (Z)-4-(1,1-dioxothian-4-yl)but-2-enoic acid?
The InChIKey is IRXNJKJWIMRJRZ-IWQZZHSRSA-N. The full InChI is InChI=1S/C9H14O4S/c10-9(11)3-1-2-8-4-6-14(12,13)7-5-8/h1,3,8H,2,4-7H2,(H,10,11)/b3-1-.
What are the key properties of (Z)-4-(1,1-dioxothian-4-yl)but-2-enoic acid?
(Z)-4-(1,1-dioxothian-4-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-4-yl)but-2-enoic acid is sourced from PubChem (CID 117266141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).