4-(1,2-benzothiazol-3-yl)butan-1-ol

C11H13NOS — CID 22012183

IUPAC4-(1,2-benzothiazol-3-yl)butan-1-ol
SMILESOCCCCc1nsc2ccccc12
InChIInChI=1S/C11H13NOS/c13-8-4-3-6-10-9-5-1-2-7-11(9)14-12-10/h1-2,5,7,13H,3-4,6,8H2
InChIKeyLNGXBZDOEJQTMR-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.61
Rot. Bonds4

About 4-(1,2-benzothiazol-3-yl)butan-1-ol

4-(1,2-benzothiazol-3-yl)butan-1-ol (PubChem CID 22012183) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 4-(1,2-benzothiazol-3-yl)butan-1-ol.

Molecular Properties

Compound Name4-(1,2-benzothiazol-3-yl)butan-1-ol
PubChem CID22012183
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name4-(1,2-benzothiazol-3-yl)butan-1-ol
SMILESOCCCCc1nsc2ccccc12
InChIInChI=1S/C11H13NOS/c13-8-4-3-6-10-9-5-1-2-7-11(9)14-12-10/h1-2,5,7,13H,3-4,6,8H2
InChIKeyLNGXBZDOEJQTMR-UHFFFAOYSA-N
XLogP2.61
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-benzothiazol-3-yl)butan-1-ol?
The IUPAC name of 4-(1,2-benzothiazol-3-yl)butan-1-ol (CID 22012183) is 4-(1,2-benzothiazol-3-yl)butan-1-ol.
What is the SMILES notation for 4-(1,2-benzothiazol-3-yl)butan-1-ol?
The canonical SMILES for 4-(1,2-benzothiazol-3-yl)butan-1-ol is OCCCCc1nsc2ccccc12.
What is the InChIKey of 4-(1,2-benzothiazol-3-yl)butan-1-ol?
The InChIKey is LNGXBZDOEJQTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c13-8-4-3-6-10-9-5-1-2-7-11(9)14-12-10/h1-2,5,7,13H,3-4,6,8H2.
What are the key properties of 4-(1,2-benzothiazol-3-yl)butan-1-ol?
4-(1,2-benzothiazol-3-yl)butan-1-ol has a molecular weight of 207.30 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-benzothiazol-3-yl)butan-1-ol is sourced from PubChem (CID 22012183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).