7,7-dimethyl-4H-cyclohepta[b][1,4]thiazin-3-one

C11H13NOS — CID 70830544

IUPAC7,7-dimethyl-4H-cyclohepta[b][1,4]thiazin-3-one
SMILESCC1(C)C=CC2=C(C=C1)SCC(=O)N2
InChIInChI=1S/C11H13NOS/c1-11(2)5-3-8-9(4-6-11)14-7-10(13)12-8/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyBTFUPXXXTZTMHG-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.21
Rot. Bonds

About 7,7-dimethyl-4H-cyclohepta[b][1,4]thiazin-3-one

7,7-dimethyl-4H-cyclohepta[b][1,4]thiazin-3-one (PubChem CID 70830544) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 7,7-dimethyl-4H-cyclohepta[b][1,4]thiazin-3-one.

Molecular Properties

Compound Name7,7-dimethyl-4H-cyclohepta[b][1,4]thiazin-3-one
PubChem CID70830544
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name7,7-dimethyl-4H-cyclohepta[b][1,4]thiazin-3-one
SMILESCC1(C)C=CC2=C(C=C1)SCC(=O)N2
InChIInChI=1S/C11H13NOS/c1-11(2)5-3-8-9(4-6-11)14-7-10(13)12-8/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyBTFUPXXXTZTMHG-UHFFFAOYSA-N
XLogP2.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4H-cyclohepta[b][1,4]thiazin-3-one?
The IUPAC name of 7,7-dimethyl-4H-cyclohepta[b][1,4]thiazin-3-one (CID 70830544) is 7,7-dimethyl-4H-cyclohepta[b][1,4]thiazin-3-one.
What is the SMILES notation for 7,7-dimethyl-4H-cyclohepta[b][1,4]thiazin-3-one?
The canonical SMILES for 7,7-dimethyl-4H-cyclohepta[b][1,4]thiazin-3-one is CC1(C)C=CC2=C(C=C1)SCC(=O)N2.
What is the InChIKey of 7,7-dimethyl-4H-cyclohepta[b][1,4]thiazin-3-one?
The InChIKey is BTFUPXXXTZTMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-11(2)5-3-8-9(4-6-11)14-7-10(13)12-8/h3-6H,7H2,1-2H3,(H,12,13).
What are the key properties of 7,7-dimethyl-4H-cyclohepta[b][1,4]thiazin-3-one?
7,7-dimethyl-4H-cyclohepta[b][1,4]thiazin-3-one has a molecular weight of 207.30 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4H-cyclohepta[b][1,4]thiazin-3-one is sourced from PubChem (CID 70830544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).