2-(3-methoxy-1,1-dioxothian-4-yl)acetic acid

C8H14O5S — CID 82392202

IUPAC2-(3-methoxy-1,1-dioxothian-4-yl)acetic acid
SMILESCOC1CS(=O)(=O)CCC1CC(=O)O
InChIInChI=1S/C8H14O5S/c1-13-7-5-14(11,12)3-2-6(7)4-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyFJPSNOFRKITVGO-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.09
Rot. Bonds3

About 2-(3-methoxy-1,1-dioxothian-4-yl)acetic acid

2-(3-methoxy-1,1-dioxothian-4-yl)acetic acid (PubChem CID 82392202) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-(3-methoxy-1,1-dioxothian-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methoxy-1,1-dioxothian-4-yl)acetic acid
PubChem CID82392202
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name2-(3-methoxy-1,1-dioxothian-4-yl)acetic acid
SMILESCOC1CS(=O)(=O)CCC1CC(=O)O
InChIInChI=1S/C8H14O5S/c1-13-7-5-14(11,12)3-2-6(7)4-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyFJPSNOFRKITVGO-UHFFFAOYSA-N
XLogP-0.09
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-1,1-dioxothian-4-yl)acetic acid?
The IUPAC name of 2-(3-methoxy-1,1-dioxothian-4-yl)acetic acid (CID 82392202) is 2-(3-methoxy-1,1-dioxothian-4-yl)acetic acid.
What is the SMILES notation for 2-(3-methoxy-1,1-dioxothian-4-yl)acetic acid?
The canonical SMILES for 2-(3-methoxy-1,1-dioxothian-4-yl)acetic acid is COC1CS(=O)(=O)CCC1CC(=O)O.
What is the InChIKey of 2-(3-methoxy-1,1-dioxothian-4-yl)acetic acid?
The InChIKey is FJPSNOFRKITVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-13-7-5-14(11,12)3-2-6(7)4-8(9)10/h6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-(3-methoxy-1,1-dioxothian-4-yl)acetic acid?
2-(3-methoxy-1,1-dioxothian-4-yl)acetic acid has a molecular weight of 222.26 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-1,1-dioxothian-4-yl)acetic acid is sourced from PubChem (CID 82392202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).