6-(2-methylphenyl)-2,3-dihydro-1,4-oxathiine-5-carboxamide

C12H13NO2S — CID 68558297

IUPAC6-(2-methylphenyl)-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCc1ccccc1C1=C(C(N)=O)SCCO1
InChIInChI=1S/C12H13NO2S/c1-8-4-2-3-5-9(8)10-11(12(13)14)16-7-6-15-10/h2-5H,6-7H2,1H3,(H2,13,14)
InChIKeyOSIXWGXNQWPPOY-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.91
Rot. Bonds2

About 6-(2-methylphenyl)-2,3-dihydro-1,4-oxathiine-5-carboxamide

6-(2-methylphenyl)-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 68558297) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 6-(2-methylphenyl)-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound Name6-(2-methylphenyl)-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID68558297
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name6-(2-methylphenyl)-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCc1ccccc1C1=C(C(N)=O)SCCO1
InChIInChI=1S/C12H13NO2S/c1-8-4-2-3-5-9(8)10-11(12(13)14)16-7-6-15-10/h2-5H,6-7H2,1H3,(H2,13,14)
InChIKeyOSIXWGXNQWPPOY-UHFFFAOYSA-N
XLogP1.91
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylphenyl)-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of 6-(2-methylphenyl)-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 68558297) is 6-(2-methylphenyl)-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for 6-(2-methylphenyl)-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for 6-(2-methylphenyl)-2,3-dihydro-1,4-oxathiine-5-carboxamide is Cc1ccccc1C1=C(C(N)=O)SCCO1.
What is the InChIKey of 6-(2-methylphenyl)-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is OSIXWGXNQWPPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-8-4-2-3-5-9(8)10-11(12(13)14)16-7-6-15-10/h2-5H,6-7H2,1H3,(H2,13,14).
What are the key properties of 6-(2-methylphenyl)-2,3-dihydro-1,4-oxathiine-5-carboxamide?
6-(2-methylphenyl)-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 235.31 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylphenyl)-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 68558297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).