5-butyl-2-methyl-1,2-benzothiazol-3-one

C12H15NOS — CID 18926976

IUPAC5-butyl-2-methyl-1,2-benzothiazol-3-one
SMILESCCCCc1ccc2sn(C)c(=O)c2c1
InChIInChI=1S/C12H15NOS/c1-3-4-5-9-6-7-11-10(8-9)12(14)13(2)15-11/h6-8H,3-5H2,1-2H3
InChIKeyYAGQJXFUWVCQOP-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.94
Rot. Bonds3

About 5-butyl-2-methyl-1,2-benzothiazol-3-one

5-butyl-2-methyl-1,2-benzothiazol-3-one (PubChem CID 18926976) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 5-butyl-2-methyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-butyl-2-methyl-1,2-benzothiazol-3-one
PubChem CID18926976
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name5-butyl-2-methyl-1,2-benzothiazol-3-one
SMILESCCCCc1ccc2sn(C)c(=O)c2c1
InChIInChI=1S/C12H15NOS/c1-3-4-5-9-6-7-11-10(8-9)12(14)13(2)15-11/h6-8H,3-5H2,1-2H3
InChIKeyYAGQJXFUWVCQOP-UHFFFAOYSA-N
XLogP2.94
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-methyl-1,2-benzothiazol-3-one?
The IUPAC name of 5-butyl-2-methyl-1,2-benzothiazol-3-one (CID 18926976) is 5-butyl-2-methyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-butyl-2-methyl-1,2-benzothiazol-3-one?
The canonical SMILES for 5-butyl-2-methyl-1,2-benzothiazol-3-one is CCCCc1ccc2sn(C)c(=O)c2c1.
What is the InChIKey of 5-butyl-2-methyl-1,2-benzothiazol-3-one?
The InChIKey is YAGQJXFUWVCQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-3-4-5-9-6-7-11-10(8-9)12(14)13(2)15-11/h6-8H,3-5H2,1-2H3.
What are the key properties of 5-butyl-2-methyl-1,2-benzothiazol-3-one?
5-butyl-2-methyl-1,2-benzothiazol-3-one has a molecular weight of 221.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-methyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 18926976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).