3-methyl-6H-cyclohepta[d][1,3]thiazol-2-one

C9H9NOS — CID 143798287

IUPAC3-methyl-6H-cyclohepta[d][1,3]thiazol-2-one
SMILESCn1c2c(sc1=O)C=CCC=C2
InChIInChI=1S/C9H9NOS/c1-10-7-5-3-2-4-6-8(7)12-9(10)11/h3-6H,2H2,1H3
InChIKeyAAULCZQFGXEQLR-UHFFFAOYSA-N
MW179.24 g/mol
LogP1.88
Rot. Bonds

About 3-methyl-6H-cyclohepta[d][1,3]thiazol-2-one

3-methyl-6H-cyclohepta[d][1,3]thiazol-2-one (PubChem CID 143798287) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 3-methyl-6H-cyclohepta[d][1,3]thiazol-2-one.

Molecular Properties

Compound Name3-methyl-6H-cyclohepta[d][1,3]thiazol-2-one
PubChem CID143798287
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name3-methyl-6H-cyclohepta[d][1,3]thiazol-2-one
SMILESCn1c2c(sc1=O)C=CCC=C2
InChIInChI=1S/C9H9NOS/c1-10-7-5-3-2-4-6-8(7)12-9(10)11/h3-6H,2H2,1H3
InChIKeyAAULCZQFGXEQLR-UHFFFAOYSA-N
XLogP1.88
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6H-cyclohepta[d][1,3]thiazol-2-one?
The IUPAC name of 3-methyl-6H-cyclohepta[d][1,3]thiazol-2-one (CID 143798287) is 3-methyl-6H-cyclohepta[d][1,3]thiazol-2-one.
What is the SMILES notation for 3-methyl-6H-cyclohepta[d][1,3]thiazol-2-one?
The canonical SMILES for 3-methyl-6H-cyclohepta[d][1,3]thiazol-2-one is Cn1c2c(sc1=O)C=CCC=C2.
What is the InChIKey of 3-methyl-6H-cyclohepta[d][1,3]thiazol-2-one?
The InChIKey is AAULCZQFGXEQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-10-7-5-3-2-4-6-8(7)12-9(10)11/h3-6H,2H2,1H3.
What are the key properties of 3-methyl-6H-cyclohepta[d][1,3]thiazol-2-one?
3-methyl-6H-cyclohepta[d][1,3]thiazol-2-one has a molecular weight of 179.24 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6H-cyclohepta[d][1,3]thiazol-2-one is sourced from PubChem (CID 143798287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).