2-hydroxy-2-methyl-N-phenyl-1,4-oxathiane-3-carboxamide

C12H15NO3S — CID 13011165

IUPAC2-hydroxy-2-methyl-N-phenyl-1,4-oxathiane-3-carboxamide
SMILESCC1(O)OCCSC1C(=O)Nc1ccccc1
InChIInChI=1S/C12H15NO3S/c1-12(15)10(17-8-7-16-12)11(14)13-9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3,(H,13,14)
InChIKeyXZFOONIAQUMBDF-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.47
Rot. Bonds2

About 2-hydroxy-2-methyl-N-phenyl-1,4-oxathiane-3-carboxamide

2-hydroxy-2-methyl-N-phenyl-1,4-oxathiane-3-carboxamide (PubChem CID 13011165) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-N-phenyl-1,4-oxathiane-3-carboxamide.

Molecular Properties

Compound Name2-hydroxy-2-methyl-N-phenyl-1,4-oxathiane-3-carboxamide
PubChem CID13011165
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-hydroxy-2-methyl-N-phenyl-1,4-oxathiane-3-carboxamide
SMILESCC1(O)OCCSC1C(=O)Nc1ccccc1
InChIInChI=1S/C12H15NO3S/c1-12(15)10(17-8-7-16-12)11(14)13-9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3,(H,13,14)
InChIKeyXZFOONIAQUMBDF-UHFFFAOYSA-N
XLogP1.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-N-phenyl-1,4-oxathiane-3-carboxamide?
The IUPAC name of 2-hydroxy-2-methyl-N-phenyl-1,4-oxathiane-3-carboxamide (CID 13011165) is 2-hydroxy-2-methyl-N-phenyl-1,4-oxathiane-3-carboxamide.
What is the SMILES notation for 2-hydroxy-2-methyl-N-phenyl-1,4-oxathiane-3-carboxamide?
The canonical SMILES for 2-hydroxy-2-methyl-N-phenyl-1,4-oxathiane-3-carboxamide is CC1(O)OCCSC1C(=O)Nc1ccccc1.
What is the InChIKey of 2-hydroxy-2-methyl-N-phenyl-1,4-oxathiane-3-carboxamide?
The InChIKey is XZFOONIAQUMBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-12(15)10(17-8-7-16-12)11(14)13-9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3,(H,13,14).
What are the key properties of 2-hydroxy-2-methyl-N-phenyl-1,4-oxathiane-3-carboxamide?
2-hydroxy-2-methyl-N-phenyl-1,4-oxathiane-3-carboxamide has a molecular weight of 253.32 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-N-phenyl-1,4-oxathiane-3-carboxamide is sourced from PubChem (CID 13011165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).