4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one

C12H15NO3S — CID 135855056

IUPAC4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one
SMILESCc1cc(O)c(C2=NCCSC(C)C2)c(=O)o1
InChIInChI=1S/C12H15NO3S/c1-7-5-10(14)11(12(15)16-7)9-6-8(2)17-4-3-13-9/h5,8,14H,3-4,6H2,1-2H3
InChIKeyJPXSJDXWSZVEBF-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.97
Rot. Bonds1

About 4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one

4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one (PubChem CID 135855056) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one
PubChem CID135855056
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one
SMILESCc1cc(O)c(C2=NCCSC(C)C2)c(=O)o1
InChIInChI=1S/C12H15NO3S/c1-7-5-10(14)11(12(15)16-7)9-6-8(2)17-4-3-13-9/h5,8,14H,3-4,6H2,1-2H3
InChIKeyJPXSJDXWSZVEBF-UHFFFAOYSA-N
XLogP1.97
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Hydroxy-6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one
CID 142092735
3-(3-Ethylsulfanylpropanimidoyl)-4-hydroxy-6-methylpyran-2-one
CID 142092739
4-hydroxy-3-[C-[2-(7-methoxy-5-methylsulfanylcyclohepta-1,4,6-trien-1-yl)-2-propylsulfanylethyl]-N-methylcarbonimidoyl]-6-methylpyran-2-one
CID 142092748
6-Methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one
CID 142092759

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one (CID 135855056) is 4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one is Cc1cc(O)c(C2=NCCSC(C)C2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one?
The InChIKey is JPXSJDXWSZVEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-7-5-10(14)11(12(15)16-7)9-6-8(2)17-4-3-13-9/h5,8,14H,3-4,6H2,1-2H3.
What are the key properties of 4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one?
4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one has a molecular weight of 253.32 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one is sourced from PubChem (CID 135855056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).