2,3,6,7-tetramethyl-1-oxo-2,3-dihydrothiochromen-4-one

C13H16O2S — CID 79414432

IUPAC2,3,6,7-tetramethyl-1-oxo-2,3-dihydrothiochromen-4-one
SMILESCc1cc2c(cc1C)S(=O)C(C)C(C)C2=O
InChIInChI=1S/C13H16O2S/c1-7-5-11-12(6-8(7)2)16(15)10(4)9(3)13(11)14/h5-6,9-10H,1-4H3
InChIKeyGDVUIMBXUDNETC-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.63
Rot. Bonds

About 2,3,6,7-tetramethyl-1-oxo-2,3-dihydrothiochromen-4-one

2,3,6,7-tetramethyl-1-oxo-2,3-dihydrothiochromen-4-one (PubChem CID 79414432) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2,3,6,7-tetramethyl-1-oxo-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name2,3,6,7-tetramethyl-1-oxo-2,3-dihydrothiochromen-4-one
PubChem CID79414432
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name2,3,6,7-tetramethyl-1-oxo-2,3-dihydrothiochromen-4-one
SMILESCc1cc2c(cc1C)S(=O)C(C)C(C)C2=O
InChIInChI=1S/C13H16O2S/c1-7-5-11-12(6-8(7)2)16(15)10(4)9(3)13(11)14/h5-6,9-10H,1-4H3
InChIKeyGDVUIMBXUDNETC-UHFFFAOYSA-N
XLogP2.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetramethyl-1-oxo-2,3-dihydrothiochromen-4-one?
The IUPAC name of 2,3,6,7-tetramethyl-1-oxo-2,3-dihydrothiochromen-4-one (CID 79414432) is 2,3,6,7-tetramethyl-1-oxo-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 2,3,6,7-tetramethyl-1-oxo-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 2,3,6,7-tetramethyl-1-oxo-2,3-dihydrothiochromen-4-one is Cc1cc2c(cc1C)S(=O)C(C)C(C)C2=O.
What is the InChIKey of 2,3,6,7-tetramethyl-1-oxo-2,3-dihydrothiochromen-4-one?
The InChIKey is GDVUIMBXUDNETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-7-5-11-12(6-8(7)2)16(15)10(4)9(3)13(11)14/h5-6,9-10H,1-4H3.
What are the key properties of 2,3,6,7-tetramethyl-1-oxo-2,3-dihydrothiochromen-4-one?
2,3,6,7-tetramethyl-1-oxo-2,3-dihydrothiochromen-4-one has a molecular weight of 236.34 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetramethyl-1-oxo-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 79414432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).