2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexanoic acid

C12H22O4S — CID 54957939

IUPAC2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22O4S/c1-12(2,3)6-4-10(11(13)14)9-5-7-17(15,16)8-9/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeySYOBJCKCRUVXOR-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.95
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexanoic acid

2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexanoic acid (PubChem CID 54957939) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexanoic acid
PubChem CID54957939
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22O4S/c1-12(2,3)6-4-10(11(13)14)9-5-7-17(15,16)8-9/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeySYOBJCKCRUVXOR-UHFFFAOYSA-N
XLogP1.95
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexanoic acid (CID 54957939) is 2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexanoic acid is CC(C)(C)CCC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexanoic acid?
The InChIKey is SYOBJCKCRUVXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-12(2,3)6-4-10(11(13)14)9-5-7-17(15,16)8-9/h9-10H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexanoic acid?
2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexanoic acid has a molecular weight of 262.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexanoic acid is sourced from PubChem (CID 54957939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).