3-(1,1-dioxothiolan-2-yl)hexanoic acid

C10H18O4S — CID 90401446

IUPAC3-(1,1-dioxothiolan-2-yl)hexanoic acid
SMILESCCCC(CC(=O)O)C1CCCS1(=O)=O
InChIInChI=1S/C10H18O4S/c1-2-4-8(7-10(11)12)9-5-3-6-15(9,13)14/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyMKAPGTCYLUJSHH-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.45
Rot. Bonds5

About 3-(1,1-dioxothiolan-2-yl)hexanoic acid

3-(1,1-dioxothiolan-2-yl)hexanoic acid (PubChem CID 90401446) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-2-yl)hexanoic acid.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-2-yl)hexanoic acid
PubChem CID90401446
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name3-(1,1-dioxothiolan-2-yl)hexanoic acid
SMILESCCCC(CC(=O)O)C1CCCS1(=O)=O
InChIInChI=1S/C10H18O4S/c1-2-4-8(7-10(11)12)9-5-3-6-15(9,13)14/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyMKAPGTCYLUJSHH-UHFFFAOYSA-N
XLogP1.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 164575562
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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-2-yl)hexanoic acid?
The IUPAC name of 3-(1,1-dioxothiolan-2-yl)hexanoic acid (CID 90401446) is 3-(1,1-dioxothiolan-2-yl)hexanoic acid.
What is the SMILES notation for 3-(1,1-dioxothiolan-2-yl)hexanoic acid?
The canonical SMILES for 3-(1,1-dioxothiolan-2-yl)hexanoic acid is CCCC(CC(=O)O)C1CCCS1(=O)=O.
What is the InChIKey of 3-(1,1-dioxothiolan-2-yl)hexanoic acid?
The InChIKey is MKAPGTCYLUJSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-2-4-8(7-10(11)12)9-5-3-6-15(9,13)14/h8-9H,2-7H2,1H3,(H,11,12).
What are the key properties of 3-(1,1-dioxothiolan-2-yl)hexanoic acid?
3-(1,1-dioxothiolan-2-yl)hexanoic acid has a molecular weight of 234.32 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-2-yl)hexanoic acid is sourced from PubChem (CID 90401446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).