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

C12H13NO2S — CID 21307

IUPAC6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)SCCO1
InChIInChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
InChIKeyGYSSRZJIHXQEHQ-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.62
Rot. Bonds2

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

6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 21307) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound Name6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID21307
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)SCCO1
InChIInChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
InChIKeyGYSSRZJIHXQEHQ-UHFFFAOYSA-N
XLogP2.62
TPSA38.33 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 ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Oxycarboxin
CID 21330
Carboxin sulfoxide
CID 28749
Carbamothioic acid, S-[2-oxo-2-(phenylamino)ethyl] ester
CID 224656
Carboxin M6
CID 11129280
2-hydroxy-2-methyl-N-phenyl-1,4-oxathiane-3-carboxamide
CID 13011165
Carboxin M8
CID 85788112
S-(3-anilino-3-oxopropyl) ethanethioate
CID 891011
S-(3-anilino-2-methyl-3-oxopropyl) ethanethioate
CID 2828746
2-[(2-Anilino-2-Oxoethyl)Sulfanyl]Acetic Acid
CID 737673
2-(cyanomethylsulfanyl)-N-phenylacetamide
CID 1642466
Potassium 2-(2-anilino-2-oxoethyl)sulfanylacetate
CID 137649182
2-(2-Hydroxy-ethylsulfanyl)-N-phenyl-acetamide
CID 3144768

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of 6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 21307) is 6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for 6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for 6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2)SCCO1.
What is the InChIKey of 6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is GYSSRZJIHXQEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14).
What are the key properties of 6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 235.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 21307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).