3-butoxy-1,2-benzothiazole

C11H13NOS — CID 591887

IUPAC3-butoxy-1,2-benzothiazole
SMILESCCCCOc1nsc2ccccc12
InChIInChI=1S/C11H13NOS/c1-2-3-8-13-11-9-6-4-5-7-10(9)14-12-11/h4-7H,2-3,8H2,1H3
InChIKeyAZHMYAOAMGOQQJ-UHFFFAOYSA-N
MW207.30 g/mol
LogP3.48
Rot. Bonds4

About 3-butoxy-1,2-benzothiazole

3-butoxy-1,2-benzothiazole (PubChem CID 591887) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 3-butoxy-1,2-benzothiazole.

Molecular Properties

Compound Name3-butoxy-1,2-benzothiazole
PubChem CID591887
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name3-butoxy-1,2-benzothiazole
SMILESCCCCOc1nsc2ccccc12
InChIInChI=1S/C11H13NOS/c1-2-3-8-13-11-9-6-4-5-7-10(9)14-12-11/h4-7H,2-3,8H2,1H3
InChIKeyAZHMYAOAMGOQQJ-UHFFFAOYSA-N
XLogP3.48
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(fluoromethoxy)-1,2-benzothiazole
CID 139613345
3-(2-piperidin-2-ylethoxy)-1,2-benzothiazole
CID 71636570
3-(2-piperidin-2-ylethoxy)-1,2-benzothiazole;hydrochloride
CID 71636569
1-butoxy-4-(chloromethyl)isoquinoline
CID 106769446
3-(piperidin-4-ylmethoxy)-1,2-benzothiazole;hydrochloride
CID 71636976
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
1,4-dibutoxynaphthalene
CID 22016411
1,2,3,4-tetrapentoxytriphenylene
CID 172779931
4-(1,2-benzothiazol-3-yloxy)-2-methylaniline
CID 16772594
3-ethylsulfanyl-1,2-benzothiazole
CID 122659333
9,10-dioctoxyanthracene
CID 21304201
1-butoxynaphthalene
CID 13262700

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1,2-benzothiazole?
The IUPAC name of 3-butoxy-1,2-benzothiazole (CID 591887) is 3-butoxy-1,2-benzothiazole.
What is the SMILES notation for 3-butoxy-1,2-benzothiazole?
The canonical SMILES for 3-butoxy-1,2-benzothiazole is CCCCOc1nsc2ccccc12.
What is the InChIKey of 3-butoxy-1,2-benzothiazole?
The InChIKey is AZHMYAOAMGOQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-2-3-8-13-11-9-6-4-5-7-10(9)14-12-11/h4-7H,2-3,8H2,1H3.
What are the key properties of 3-butoxy-1,2-benzothiazole?
3-butoxy-1,2-benzothiazole has a molecular weight of 207.30 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1,2-benzothiazole is sourced from PubChem (CID 591887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).