(6S)-6-methyl-7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-one

C8H8O3S2 — CID 10420875

IUPAC(6S)-6-methyl-7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-one
SMILESC[C@H]1CC(=O)c2ccsc2S1(=O)=O
InChIInChI=1S/C8H8O3S2/c1-5-4-7(9)6-2-3-12-8(6)13(5,10)11/h2-3,5H,4H2,1H3/t5-/m0/s1
InChIKeyLQUUXMUPBQBKHA-YFKPBYRVSA-N
MW216.28 g/mol
LogP1.50
Rot. Bonds

About (6S)-6-methyl-7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-one

(6S)-6-methyl-7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-one (PubChem CID 10420875) has the molecular formula C8H8O3S2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (6S)-6-methyl-7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-one.

Molecular Properties

Compound Name(6S)-6-methyl-7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-one
PubChem CID10420875
Molecular FormulaC8H8O3S2
Molecular Weight216.28 g/mol
Exact Mass215.99
IUPAC Name(6S)-6-methyl-7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-one
SMILESC[C@H]1CC(=O)c2ccsc2S1(=O)=O
InChIInChI=1S/C8H8O3S2/c1-5-4-7(9)6-2-3-12-8(6)13(5,10)11/h2-3,5H,4H2,1H3/t5-/m0/s1
InChIKeyLQUUXMUPBQBKHA-YFKPBYRVSA-N
XLogP1.50
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-one?
The IUPAC name of (6S)-6-methyl-7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-one (CID 10420875) is (6S)-6-methyl-7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-one.
What is the SMILES notation for (6S)-6-methyl-7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-one?
The canonical SMILES for (6S)-6-methyl-7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-one is C[C@H]1CC(=O)c2ccsc2S1(=O)=O.
What is the InChIKey of (6S)-6-methyl-7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-one?
The InChIKey is LQUUXMUPBQBKHA-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H8O3S2/c1-5-4-7(9)6-2-3-12-8(6)13(5,10)11/h2-3,5H,4H2,1H3/t5-/m0/s1.
What are the key properties of (6S)-6-methyl-7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-one?
(6S)-6-methyl-7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-one has a molecular weight of 216.28 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-one is sourced from PubChem (CID 10420875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).