4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide

C17H25NO4S — CID 136519673

IUPAC4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide
SMILESCOc1cc2c(c(CN3CCS(=O)(=O)C(C)(C)C3)c1)OC(C)C2
InChIInChI=1S/C17H25NO4S/c1-12-7-13-8-15(21-4)9-14(16(13)22-12)10-18-5-6-23(19,20)17(2,3)11-18/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyWHZMKBDBHVBPID-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.03
Rot. Bonds3

About 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide

4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide (PubChem CID 136519673) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide
PubChem CID136519673
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide
SMILESCOc1cc2c(c(CN3CCS(=O)(=O)C(C)(C)C3)c1)OC(C)C2
InChIInChI=1S/C17H25NO4S/c1-12-7-13-8-15(21-4)9-14(16(13)22-12)10-18-5-6-23(19,20)17(2,3)11-18/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyWHZMKBDBHVBPID-UHFFFAOYSA-N
XLogP2.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide (CID 136519673) is 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide is COc1cc2c(c(CN3CCS(=O)(=O)C(C)(C)C3)c1)OC(C)C2.
What is the InChIKey of 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is WHZMKBDBHVBPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-12-7-13-8-15(21-4)9-14(16(13)22-12)10-18-5-6-23(19,20)17(2,3)11-18/h8-9,12H,5-7,10-11H2,1-4H3.
What are the key properties of 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide?
4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 339.46 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 136519673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).