2-(1,1-dioxothiolan-3-yl)-4-(oxolan-2-yl)butanoic acid

C12H20O5S — CID 65162423

IUPAC2-(1,1-dioxothiolan-3-yl)-4-(oxolan-2-yl)butanoic acid
SMILESO=C(O)C(CCC1CCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20O5S/c13-12(14)11(4-3-10-2-1-6-17-10)9-5-7-18(15,16)8-9/h9-11H,1-8H2,(H,13,14)
InChIKeyKMROIOSFXQWPKM-UHFFFAOYSA-N
MW276.35 g/mol
LogP1.08
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-4-(oxolan-2-yl)butanoic acid

2-(1,1-dioxothiolan-3-yl)-4-(oxolan-2-yl)butanoic acid (PubChem CID 65162423) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-(oxolan-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-(oxolan-2-yl)butanoic acid
PubChem CID65162423
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-(oxolan-2-yl)butanoic acid
SMILESO=C(O)C(CCC1CCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20O5S/c13-12(14)11(4-3-10-2-1-6-17-10)9-5-7-18(15,16)8-9/h9-11H,1-8H2,(H,13,14)
InChIKeyKMROIOSFXQWPKM-UHFFFAOYSA-N
XLogP1.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 65162424
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CID 65180988
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CID 79418352
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CID 79418678
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CID 79419159
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CID 79425327
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CID 79900585
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CID 79900586
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CID 79900587
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CID 79901713
CID 79901713

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-(oxolan-2-yl)butanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-(oxolan-2-yl)butanoic acid (CID 65162423) is 2-(1,1-dioxothiolan-3-yl)-4-(oxolan-2-yl)butanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-(oxolan-2-yl)butanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-(oxolan-2-yl)butanoic acid is O=C(O)C(CCC1CCCO1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-(oxolan-2-yl)butanoic acid?
The InChIKey is KMROIOSFXQWPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S/c13-12(14)11(4-3-10-2-1-6-17-10)9-5-7-18(15,16)8-9/h9-11H,1-8H2,(H,13,14).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-(oxolan-2-yl)butanoic acid?
2-(1,1-dioxothiolan-3-yl)-4-(oxolan-2-yl)butanoic acid has a molecular weight of 276.35 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-(oxolan-2-yl)butanoic acid is sourced from PubChem (CID 65162423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).