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

C11H13NOS — CID 19076694

IUPAC5-butyl-1,2-benzothiazol-3-one
SMILESCCCCc1ccc2s[nH]c(=O)c2c1
InChIInChI=1S/C11H13NOS/c1-2-3-4-8-5-6-10-9(7-8)11(13)12-14-10/h5-7H,2-4H2,1H3,(H,12,13)
InChIKeyFCGBNKBHSOFCMV-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.93
Rot. Bonds3

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

5-butyl-1,2-benzothiazol-3-one (PubChem CID 19076694) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 5-butyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-butyl-1,2-benzothiazol-3-one
PubChem CID19076694
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name5-butyl-1,2-benzothiazol-3-one
SMILESCCCCc1ccc2s[nH]c(=O)c2c1
InChIInChI=1S/C11H13NOS/c1-2-3-4-8-5-6-10-9(7-8)11(13)12-14-10/h5-7H,2-4H2,1H3,(H,12,13)
InChIKeyFCGBNKBHSOFCMV-UHFFFAOYSA-N
XLogP2.93
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1,2-benzothiazol-3-one?
The IUPAC name of 5-butyl-1,2-benzothiazol-3-one (CID 19076694) is 5-butyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-butyl-1,2-benzothiazol-3-one?
The canonical SMILES for 5-butyl-1,2-benzothiazol-3-one is CCCCc1ccc2s[nH]c(=O)c2c1.
What is the InChIKey of 5-butyl-1,2-benzothiazol-3-one?
The InChIKey is FCGBNKBHSOFCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-2-3-4-8-5-6-10-9(7-8)11(13)12-14-10/h5-7H,2-4H2,1H3,(H,12,13).
What are the key properties of 5-butyl-1,2-benzothiazol-3-one?
5-butyl-1,2-benzothiazol-3-one has a molecular weight of 207.30 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 19076694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).