2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)acetic acid

C9H8O3S2 — CID 15225035

IUPAC2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)acetic acid
SMILESO=C(O)CC1CSc2sccc2C1=O
InChIInChI=1S/C9H8O3S2/c10-7(11)3-5-4-14-9-6(8(5)12)1-2-13-9/h1-2,5H,3-4H2,(H,10,11)
InChIKeyIOAVXSFZAOATJX-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.13
Rot. Bonds2

About 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)acetic acid

2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)acetic acid (PubChem CID 15225035) has the molecular formula C9H8O3S2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)acetic acid
PubChem CID15225035
Molecular FormulaC9H8O3S2
Molecular Weight228.29 g/mol
Exact Mass227.99
IUPAC Name2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)acetic acid
SMILESO=C(O)CC1CSc2sccc2C1=O
InChIInChI=1S/C9H8O3S2/c10-7(11)3-5-4-14-9-6(8(5)12)1-2-13-9/h1-2,5H,3-4H2,(H,10,11)
InChIKeyIOAVXSFZAOATJX-UHFFFAOYSA-N
XLogP2.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)acetic acid?
The IUPAC name of 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)acetic acid (CID 15225035) is 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)acetic acid.
What is the SMILES notation for 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)acetic acid?
The canonical SMILES for 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)acetic acid is O=C(O)CC1CSc2sccc2C1=O.
What is the InChIKey of 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)acetic acid?
The InChIKey is IOAVXSFZAOATJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S2/c10-7(11)3-5-4-14-9-6(8(5)12)1-2-13-9/h1-2,5H,3-4H2,(H,10,11).
What are the key properties of 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)acetic acid?
2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)acetic acid has a molecular weight of 228.29 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)acetic acid is sourced from PubChem (CID 15225035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).