[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone

C16H18FNO3S — CID 96537714

IUPAC[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CC[S@](=O)C(C)(C)C2)oc2ccc(F)cc12
InChIInChI=1S/C16H18FNO3S/c1-10-12-8-11(17)4-5-13(12)21-14(10)15(19)18-6-7-22(20)16(2,3)9-18/h4-5,8H,6-7,9H2,1-3H3/t22-/m0/s1
InChIKeyIBDQTGKDDIKAGV-QFIPXVFZSA-N
MW323.39 g/mol
LogP2.86
Rot. Bonds1

About [(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone

[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 96537714) has the molecular formula C16H18FNO3S and a molecular weight of 323.39 g/mol. Its IUPAC name is [(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
PubChem CID96537714
Molecular FormulaC16H18FNO3S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC Name[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CC[S@](=O)C(C)(C)C2)oc2ccc(F)cc12
InChIInChI=1S/C16H18FNO3S/c1-10-12-8-11(17)4-5-13(12)21-14(10)15(19)18-6-7-22(20)16(2,3)9-18/h4-5,8H,6-7,9H2,1-3H3/t22-/m0/s1
InChIKeyIBDQTGKDDIKAGV-QFIPXVFZSA-N
XLogP2.86
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone (CID 96537714) is [(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2CC[S@](=O)C(C)(C)C2)oc2ccc(F)cc12.
What is the InChIKey of [(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is IBDQTGKDDIKAGV-QFIPXVFZSA-N. The full InChI is InChI=1S/C16H18FNO3S/c1-10-12-8-11(17)4-5-13(12)21-14(10)15(19)18-6-7-22(20)16(2,3)9-18/h4-5,8H,6-7,9H2,1-3H3/t22-/m0/s1.
What are the key properties of [(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone?
[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 323.39 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 96537714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).