6-methoxy-3,3-dimethyl-1H-isothiochromen-4-one

C12H14O2S — CID 82888811

IUPAC6-methoxy-3,3-dimethyl-1H-isothiochromen-4-one
SMILESCOc1ccc2c(c1)C(=O)C(C)(C)SC2
InChIInChI=1S/C12H14O2S/c1-12(2)11(13)10-6-9(14-3)5-4-8(10)7-15-12/h4-6H,7H2,1-3H3
InChIKeyTXRZIKFSTIPYFB-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.90
Rot. Bonds1

About 6-methoxy-3,3-dimethyl-1H-isothiochromen-4-one

6-methoxy-3,3-dimethyl-1H-isothiochromen-4-one (PubChem CID 82888811) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 6-methoxy-3,3-dimethyl-1H-isothiochromen-4-one.

Molecular Properties

Compound Name6-methoxy-3,3-dimethyl-1H-isothiochromen-4-one
PubChem CID82888811
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name6-methoxy-3,3-dimethyl-1H-isothiochromen-4-one
SMILESCOc1ccc2c(c1)C(=O)C(C)(C)SC2
InChIInChI=1S/C12H14O2S/c1-12(2)11(13)10-6-9(14-3)5-4-8(10)7-15-12/h4-6H,7H2,1-3H3
InChIKeyTXRZIKFSTIPYFB-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3,3-dimethyl-1H-isothiochromen-4-one?
The IUPAC name of 6-methoxy-3,3-dimethyl-1H-isothiochromen-4-one (CID 82888811) is 6-methoxy-3,3-dimethyl-1H-isothiochromen-4-one.
What is the SMILES notation for 6-methoxy-3,3-dimethyl-1H-isothiochromen-4-one?
The canonical SMILES for 6-methoxy-3,3-dimethyl-1H-isothiochromen-4-one is COc1ccc2c(c1)C(=O)C(C)(C)SC2.
What is the InChIKey of 6-methoxy-3,3-dimethyl-1H-isothiochromen-4-one?
The InChIKey is TXRZIKFSTIPYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-12(2)11(13)10-6-9(14-3)5-4-8(10)7-15-12/h4-6H,7H2,1-3H3.
What are the key properties of 6-methoxy-3,3-dimethyl-1H-isothiochromen-4-one?
6-methoxy-3,3-dimethyl-1H-isothiochromen-4-one has a molecular weight of 222.31 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3,3-dimethyl-1H-isothiochromen-4-one is sourced from PubChem (CID 82888811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).