2-(2,2-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one

C16H21NO4S — CID 154750123

IUPAC2-(2,2-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCS(=O)C(C)(C)C2)oc2c1C(=O)CCC2
InChIInChI=1S/C16H21NO4S/c1-10-13-11(18)5-4-6-12(13)21-14(10)15(19)17-7-8-22(20)16(2,3)9-17/h4-9H2,1-3H3
InChIKeyJEFIXOCHNIPYGD-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.09
Rot. Bonds1

About 2-(2,2-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one

2-(2,2-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 154750123) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-(2,2-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID154750123
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name2-(2,2-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCS(=O)C(C)(C)C2)oc2c1C(=O)CCC2
InChIInChI=1S/C16H21NO4S/c1-10-13-11(18)5-4-6-12(13)21-14(10)15(19)17-7-8-22(20)16(2,3)9-17/h4-9H2,1-3H3
InChIKeyJEFIXOCHNIPYGD-UHFFFAOYSA-N
XLogP2.09
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 2-(2,2-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one (CID 154750123) is 2-(2,2-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 2-(2,2-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 2-(2,2-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one is Cc1c(C(=O)N2CCS(=O)C(C)(C)C2)oc2c1C(=O)CCC2.
What is the InChIKey of 2-(2,2-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is JEFIXOCHNIPYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-10-13-11(18)5-4-6-12(13)21-14(10)15(19)17-7-8-22(20)16(2,3)9-17/h4-9H2,1-3H3.
What are the key properties of 2-(2,2-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
2-(2,2-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 323.41 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 154750123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).