2-(1,1-dioxothian-2-yl)-2-methylpropanoic acid

C9H16O4S — CID 84787514

IUPAC2-(1,1-dioxothian-2-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCCS1(=O)=O
InChIInChI=1S/C9H16O4S/c1-9(2,8(10)11)7-5-3-4-6-14(7,12)13/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyQOKXHBCQEAXMHE-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.06
Rot. Bonds2

About 2-(1,1-dioxothian-2-yl)-2-methylpropanoic acid

2-(1,1-dioxothian-2-yl)-2-methylpropanoic acid (PubChem CID 84787514) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(1,1-dioxothian-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothian-2-yl)-2-methylpropanoic acid
PubChem CID84787514
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name2-(1,1-dioxothian-2-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCCS1(=O)=O
InChIInChI=1S/C9H16O4S/c1-9(2,8(10)11)7-5-3-4-6-14(7,12)13/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyQOKXHBCQEAXMHE-UHFFFAOYSA-N
XLogP1.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-2-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(1,1-dioxothian-2-yl)-2-methylpropanoic acid (CID 84787514) is 2-(1,1-dioxothian-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(1,1-dioxothian-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(1,1-dioxothian-2-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(1,1-dioxothian-2-yl)-2-methylpropanoic acid?
The InChIKey is QOKXHBCQEAXMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-9(2,8(10)11)7-5-3-4-6-14(7,12)13/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-(1,1-dioxothian-2-yl)-2-methylpropanoic acid?
2-(1,1-dioxothian-2-yl)-2-methylpropanoic acid has a molecular weight of 220.29 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 84787514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).