6-methyl-5-phenyl-2,3-dihydro-1,4-oxathiine-2-carboxamide

C12H13NO2S — CID 57005004

IUPAC6-methyl-5-phenyl-2,3-dihydro-1,4-oxathiine-2-carboxamide
SMILESCC1=C(c2ccccc2)SCC(C(N)=O)O1
InChIInChI=1S/C12H13NO2S/c1-8-11(9-5-3-2-4-6-9)16-7-10(15-8)12(13)14/h2-6,10H,7H2,1H3,(H2,13,14)
InChIKeyDFMDYXIUQNHKQQ-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.99
Rot. Bonds2

About 6-methyl-5-phenyl-2,3-dihydro-1,4-oxathiine-2-carboxamide

6-methyl-5-phenyl-2,3-dihydro-1,4-oxathiine-2-carboxamide (PubChem CID 57005004) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 6-methyl-5-phenyl-2,3-dihydro-1,4-oxathiine-2-carboxamide.

Molecular Properties

Compound Name6-methyl-5-phenyl-2,3-dihydro-1,4-oxathiine-2-carboxamide
PubChem CID57005004
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name6-methyl-5-phenyl-2,3-dihydro-1,4-oxathiine-2-carboxamide
SMILESCC1=C(c2ccccc2)SCC(C(N)=O)O1
InChIInChI=1S/C12H13NO2S/c1-8-11(9-5-3-2-4-6-9)16-7-10(15-8)12(13)14/h2-6,10H,7H2,1H3,(H2,13,14)
InChIKeyDFMDYXIUQNHKQQ-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-phenyl-2,3-dihydro-1,4-oxathiine-2-carboxamide?
The IUPAC name of 6-methyl-5-phenyl-2,3-dihydro-1,4-oxathiine-2-carboxamide (CID 57005004) is 6-methyl-5-phenyl-2,3-dihydro-1,4-oxathiine-2-carboxamide.
What is the SMILES notation for 6-methyl-5-phenyl-2,3-dihydro-1,4-oxathiine-2-carboxamide?
The canonical SMILES for 6-methyl-5-phenyl-2,3-dihydro-1,4-oxathiine-2-carboxamide is CC1=C(c2ccccc2)SCC(C(N)=O)O1.
What is the InChIKey of 6-methyl-5-phenyl-2,3-dihydro-1,4-oxathiine-2-carboxamide?
The InChIKey is DFMDYXIUQNHKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-8-11(9-5-3-2-4-6-9)16-7-10(15-8)12(13)14/h2-6,10H,7H2,1H3,(H2,13,14).
What are the key properties of 6-methyl-5-phenyl-2,3-dihydro-1,4-oxathiine-2-carboxamide?
6-methyl-5-phenyl-2,3-dihydro-1,4-oxathiine-2-carboxamide has a molecular weight of 235.31 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-phenyl-2,3-dihydro-1,4-oxathiine-2-carboxamide is sourced from PubChem (CID 57005004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).