1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione

C18H17NO3S — CID 90363867

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione
SMILESCc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)SCCO2
InChIInChI=1S/C18H17NO3S/c1-12-3-2-8-19-18(12)15(21)6-5-14(20)13-4-7-16-17(11-13)23-10-9-22-16/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeyCDLOKCWVKVSHRI-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.72
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione

1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione (PubChem CID 90363867) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione
PubChem CID90363867
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione
SMILESCc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)SCCO2
InChIInChI=1S/C18H17NO3S/c1-12-3-2-8-19-18(12)15(21)6-5-14(20)13-4-7-16-17(11-13)23-10-9-22-16/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeyCDLOKCWVKVSHRI-UHFFFAOYSA-N
XLogP3.72
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione (CID 90363867) is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione is Cc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)SCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione?
The InChIKey is CDLOKCWVKVSHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-12-3-2-8-19-18(12)15(21)6-5-14(20)13-4-7-16-17(11-13)23-10-9-22-16/h2-4,7-8,11H,5-6,9-10H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione?
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione has a molecular weight of 327.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione is sourced from PubChem (CID 90363867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).