2-(1,1-dioxothian-4-yl)but-3-enoic acid;methyl 2-(1,1-dioxothian-4-yl)but-3-enoate

C19H30O8S2 — CID 158973775

IUPAC2-(1,1-dioxothian-4-yl)but-3-enoic acid;methyl 2-(1,1-dioxothian-4-yl)but-3-enoate
SMILESC=CC(C(=O)O)C1CCS(=O)(=O)CC1.C=CC(C(=O)OC)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H16O4S.C9H14O4S/c1-3-9(10(11)14-2)8-4-6-15(12,13)7-5-8;1-2-8(9(10)11)7-3-5-14(12,13)6-4-7/h3,8-9H,1,4-7H2,2H3;2,7-8H,1,3-6H2,(H,10,11)
InChIKeyJODAWYNPBLXOSA-UHFFFAOYSA-N
MW450.58 g/mol
LogP1.48
Rot. Bonds6

About 2-(1,1-dioxothian-4-yl)but-3-enoic acid;methyl 2-(1,1-dioxothian-4-yl)but-3-enoate

2-(1,1-dioxothian-4-yl)but-3-enoic acid;methyl 2-(1,1-dioxothian-4-yl)but-3-enoate (PubChem CID 158973775) has the molecular formula C19H30O8S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)but-3-enoic acid;methyl 2-(1,1-dioxothian-4-yl)but-3-enoate.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)but-3-enoic acid;methyl 2-(1,1-dioxothian-4-yl)but-3-enoate
PubChem CID158973775
Molecular FormulaC19H30O8S2
Molecular Weight450.58 g/mol
Exact Mass450.14
IUPAC Name2-(1,1-dioxothian-4-yl)but-3-enoic acid;methyl 2-(1,1-dioxothian-4-yl)but-3-enoate
SMILESC=CC(C(=O)O)C1CCS(=O)(=O)CC1.C=CC(C(=O)OC)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H16O4S.C9H14O4S/c1-3-9(10(11)14-2)8-4-6-15(12,13)7-5-8;1-2-8(9(10)11)7-3-5-14(12,13)6-4-7/h3,8-9H,1,4-7H2,2H3;2,7-8H,1,3-6H2,(H,10,11)
InChIKeyJODAWYNPBLXOSA-UHFFFAOYSA-N
XLogP1.48
TPSA131.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(1,1-dioxothian-4-yl)but-3-enoic acid;methyl 2-(1,1-dioxothian-4-yl)but-3-enoate?
The IUPAC name of 2-(1,1-dioxothian-4-yl)but-3-enoic acid;methyl 2-(1,1-dioxothian-4-yl)but-3-enoate (CID 158973775) is 2-(1,1-dioxothian-4-yl)but-3-enoic acid;methyl 2-(1,1-dioxothian-4-yl)but-3-enoate.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)but-3-enoic acid;methyl 2-(1,1-dioxothian-4-yl)but-3-enoate?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)but-3-enoic acid;methyl 2-(1,1-dioxothian-4-yl)but-3-enoate is C=CC(C(=O)O)C1CCS(=O)(=O)CC1.C=CC(C(=O)OC)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)but-3-enoic acid;methyl 2-(1,1-dioxothian-4-yl)but-3-enoate?
The InChIKey is JODAWYNPBLXOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S.C9H14O4S/c1-3-9(10(11)14-2)8-4-6-15(12,13)7-5-8;1-2-8(9(10)11)7-3-5-14(12,13)6-4-7/h3,8-9H,1,4-7H2,2H3;2,7-8H,1,3-6H2,(H,10,11).
What are the key properties of 2-(1,1-dioxothian-4-yl)but-3-enoic acid;methyl 2-(1,1-dioxothian-4-yl)but-3-enoate?
2-(1,1-dioxothian-4-yl)but-3-enoic acid;methyl 2-(1,1-dioxothian-4-yl)but-3-enoate has a molecular weight of 450.58 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)but-3-enoic acid;methyl 2-(1,1-dioxothian-4-yl)but-3-enoate is sourced from PubChem (CID 158973775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).