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

C11H13NO3S — CID 142092735

IUPAC4-hydroxy-6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one
SMILESCc1cc(O)c(C2=NCCSCC2)c(=O)o1
InChIInChI=1S/C11H13NO3S/c1-7-6-9(13)10(11(14)15-7)8-2-4-16-5-3-12-8/h6,13H,2-5H2,1H3
InChIKeySOLMIQQMSJIREB-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.58
Rot. Bonds1

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

4-hydroxy-6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one (PubChem CID 142092735) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one
PubChem CID142092735
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name4-hydroxy-6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one
SMILESCc1cc(O)c(C2=NCCSCC2)c(=O)o1
InChIInChI=1S/C11H13NO3S/c1-7-6-9(13)10(11(14)15-7)8-2-4-16-5-3-12-8/h6,13H,2-5H2,1H3
InChIKeySOLMIQQMSJIREB-UHFFFAOYSA-N
XLogP1.58
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one
CID 135855056
4-Hydroxy-6-methyl-3-(1,4-thiazepin-5-yl)pyran-2-one
CID 136427405
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-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one (CID 142092735) is 4-hydroxy-6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one is Cc1cc(O)c(C2=NCCSCC2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one?
The InChIKey is SOLMIQQMSJIREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-7-6-9(13)10(11(14)15-7)8-2-4-16-5-3-12-8/h6,13H,2-5H2,1H3.
What are the key properties of 4-hydroxy-6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one?
4-hydroxy-6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one has a molecular weight of 239.30 g/mol, XLogP of 1.58, 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-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one is sourced from PubChem (CID 142092735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).