4-methyl-2-propyl-1,4-benzothiazin-3-one

C12H15NOS — CID 12954907

IUPAC4-methyl-2-propyl-1,4-benzothiazin-3-one
SMILESCCCC1Sc2ccccc2N(C)C1=O
InChIInChI=1S/C12H15NOS/c1-3-6-11-12(14)13(2)9-7-4-5-8-10(9)15-11/h4-5,7-8,11H,3,6H2,1-2H3
InChIKeyBRTQPZCUDNZLHO-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.92
Rot. Bonds2

About 4-methyl-2-propyl-1,4-benzothiazin-3-one

4-methyl-2-propyl-1,4-benzothiazin-3-one (PubChem CID 12954907) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 4-methyl-2-propyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-methyl-2-propyl-1,4-benzothiazin-3-one
PubChem CID12954907
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name4-methyl-2-propyl-1,4-benzothiazin-3-one
SMILESCCCC1Sc2ccccc2N(C)C1=O
InChIInChI=1S/C12H15NOS/c1-3-6-11-12(14)13(2)9-7-4-5-8-10(9)15-11/h4-5,7-8,11H,3,6H2,1-2H3
InChIKeyBRTQPZCUDNZLHO-UHFFFAOYSA-N
XLogP2.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-propyl-1,4-benzothiazin-3-one?
The IUPAC name of 4-methyl-2-propyl-1,4-benzothiazin-3-one (CID 12954907) is 4-methyl-2-propyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-methyl-2-propyl-1,4-benzothiazin-3-one?
The canonical SMILES for 4-methyl-2-propyl-1,4-benzothiazin-3-one is CCCC1Sc2ccccc2N(C)C1=O.
What is the InChIKey of 4-methyl-2-propyl-1,4-benzothiazin-3-one?
The InChIKey is BRTQPZCUDNZLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-3-6-11-12(14)13(2)9-7-4-5-8-10(9)15-11/h4-5,7-8,11H,3,6H2,1-2H3.
What are the key properties of 4-methyl-2-propyl-1,4-benzothiazin-3-one?
4-methyl-2-propyl-1,4-benzothiazin-3-one has a molecular weight of 221.33 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-propyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 12954907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).