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

C9H14O4S — CID 117267534

IUPAC(Z)-4-(1,1-dioxothian-3-yl)but-3-enoic acid
SMILESO=C(O)C/C=C\C1CCCS(=O)(=O)C1
InChIInChI=1S/C9H14O4S/c10-9(11)5-1-3-8-4-2-6-14(12,13)7-8/h1,3,8H,2,4-7H2,(H,10,11)/b3-1-
InChIKeyAGHXVXDTVPJJOB-IWQZZHSRSA-N
MW218.27 g/mol
LogP0.84
Rot. Bonds3

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

(Z)-4-(1,1-dioxothian-3-yl)but-3-enoic acid (PubChem CID 117267534) 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-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1,1-dioxothian-3-yl)but-3-enoic acid
PubChem CID117267534
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name(Z)-4-(1,1-dioxothian-3-yl)but-3-enoic acid
SMILESO=C(O)C/C=C\C1CCCS(=O)(=O)C1
InChIInChI=1S/C9H14O4S/c10-9(11)5-1-3-8-4-2-6-14(12,13)7-8/h1,3,8H,2,4-7H2,(H,10,11)/b3-1-
InChIKeyAGHXVXDTVPJJOB-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(Cyclohexen-1-ylsulfonyl)propanoic acid
CID 56994352
2-(Cyclohexa-2,4-dien-1-ylmethylsulfonyl)acetic acid
CID 68062688
2-(4-Methylcyclohex-2-en-1-yl)sulfonylacetic acid
CID 71189950
2-(1,1-Dioxothian-4-yl)but-3-enoic acid
CID 123138238
3-(1,1-Dioxothian-4-ylidene)propanoic acid
CID 102534278
(Z)-3-(1,1-dioxothian-3-yl)prop-2-enoic acid
CID 117266153
(Z)-4-(1,1-dioxothiolan-3-yl)but-3-enoic acid
CID 117267328
(Z)-4-(1,1-dioxothian-4-yl)but-3-enoic acid
CID 117267376
methyl (Z)-4-(1,1-dioxothian-4-yl)but-3-enoate
CID 117267377
(Z)-4-(thian-4-yl)but-3-enoic acid
CID 117267378
(Z)-5-(1,1-dioxothiolan-3-yl)pent-3-enoic acid
CID 117267431
(Z)-5-(1,1-dioxothian-4-yl)pent-3-enoic acid
CID 117267485

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,1-dioxothian-3-yl)but-3-enoic acid?
The IUPAC name of (Z)-4-(1,1-dioxothian-3-yl)but-3-enoic acid (CID 117267534) is (Z)-4-(1,1-dioxothian-3-yl)but-3-enoic acid.
What is the SMILES notation for (Z)-4-(1,1-dioxothian-3-yl)but-3-enoic acid?
The canonical SMILES for (Z)-4-(1,1-dioxothian-3-yl)but-3-enoic acid is O=C(O)C/C=C\C1CCCS(=O)(=O)C1.
What is the InChIKey of (Z)-4-(1,1-dioxothian-3-yl)but-3-enoic acid?
The InChIKey is AGHXVXDTVPJJOB-IWQZZHSRSA-N. The full InChI is InChI=1S/C9H14O4S/c10-9(11)5-1-3-8-4-2-6-14(12,13)7-8/h1,3,8H,2,4-7H2,(H,10,11)/b3-1-.
What are the key properties of (Z)-4-(1,1-dioxothian-3-yl)but-3-enoic acid?
(Z)-4-(1,1-dioxothian-3-yl)but-3-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-3-enoic acid is sourced from PubChem (CID 117267534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).