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

C11H13NO2S — CID 142092759

IUPAC6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one
SMILESCc1ccc(C2=NCCSCC2)c(=O)o1
InChIInChI=1S/C11H13NO2S/c1-8-2-3-9(11(13)14-8)10-4-6-15-7-5-12-10/h2-3H,4-7H2,1H3
InChIKeyWHOCQNODYBCEMK-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.87
Rot. Bonds1

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

6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one (PubChem CID 142092759) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one.

Molecular Properties

Compound Name6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one
PubChem CID142092759
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one
SMILESCc1ccc(C2=NCCSCC2)c(=O)o1
InChIInChI=1S/C11H13NO2S/c1-8-2-3-9(11(13)14-8)10-4-6-15-7-5-12-10/h2-3H,4-7H2,1H3
InChIKeyWHOCQNODYBCEMK-UHFFFAOYSA-N
XLogP1.87
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one?
The IUPAC name of 6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one (CID 142092759) is 6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one.
What is the SMILES notation for 6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one?
The canonical SMILES for 6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one is Cc1ccc(C2=NCCSCC2)c(=O)o1.
What is the InChIKey of 6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one?
The InChIKey is WHOCQNODYBCEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-8-2-3-9(11(13)14-8)10-4-6-15-7-5-12-10/h2-3H,4-7H2,1H3.
What are the key properties of 6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one?
6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one has a molecular weight of 223.30 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one is sourced from PubChem (CID 142092759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).