2-(1,1-dioxothiolan-3-yl)-4-methylheptanoic acid

C12H22O4S — CID 62264351

IUPAC2-(1,1-dioxothiolan-3-yl)-4-methylheptanoic acid
SMILESCCCC(C)CC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22O4S/c1-3-4-9(2)7-11(12(13)14)10-5-6-17(15,16)8-10/h9-11H,3-8H2,1-2H3,(H,13,14)
InChIKeyZAYPWBASICHZGT-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.95
Rot. Bonds6

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

2-(1,1-dioxothiolan-3-yl)-4-methylheptanoic acid (PubChem CID 62264351) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-methylheptanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-methylheptanoic acid
PubChem CID62264351
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-methylheptanoic acid
SMILESCCCC(C)CC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22O4S/c1-3-4-9(2)7-11(12(13)14)10-5-6-17(15,16)8-10/h9-11H,3-8H2,1-2H3,(H,13,14)
InChIKeyZAYPWBASICHZGT-UHFFFAOYSA-N
XLogP1.95
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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)-4-methylheptanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-methylheptanoic acid (CID 62264351) is 2-(1,1-dioxothiolan-3-yl)-4-methylheptanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-methylheptanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-methylheptanoic acid is CCCC(C)CC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-methylheptanoic acid?
The InChIKey is ZAYPWBASICHZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-3-4-9(2)7-11(12(13)14)10-5-6-17(15,16)8-10/h9-11H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-methylheptanoic acid?
2-(1,1-dioxothiolan-3-yl)-4-methylheptanoic acid has a molecular weight of 262.37 g/mol, XLogP of 1.95, 6 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)-4-methylheptanoic acid is sourced from PubChem (CID 62264351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).