3-hexyl-1,3-benzothiazol-2-one

C13H17NOS — CID 18823314

IUPAC3-hexyl-1,3-benzothiazol-2-one
SMILESCCCCCCn1c(=O)sc2ccccc21
InChIInChI=1S/C13H17NOS/c1-2-3-4-7-10-14-11-8-5-6-9-12(11)16-13(14)15/h5-6,8-9H,2-4,7,10H2,1H3
InChIKeyYPRMCZIVHGKNAL-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.64
Rot. Bonds5

About 3-hexyl-1,3-benzothiazol-2-one

3-hexyl-1,3-benzothiazol-2-one (PubChem CID 18823314) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-hexyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-hexyl-1,3-benzothiazol-2-one
PubChem CID18823314
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name3-hexyl-1,3-benzothiazol-2-one
SMILESCCCCCCn1c(=O)sc2ccccc21
InChIInChI=1S/C13H17NOS/c1-2-3-4-7-10-14-11-8-5-6-9-12(11)16-13(14)15/h5-6,8-9H,2-4,7,10H2,1H3
InChIKeyYPRMCZIVHGKNAL-UHFFFAOYSA-N
XLogP3.64
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-hexyl-1,3-benzothiazol-2-one (CID 18823314) is 3-hexyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-hexyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-hexyl-1,3-benzothiazol-2-one is CCCCCCn1c(=O)sc2ccccc21.
What is the InChIKey of 3-hexyl-1,3-benzothiazol-2-one?
The InChIKey is YPRMCZIVHGKNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-2-3-4-7-10-14-11-8-5-6-9-12(11)16-13(14)15/h5-6,8-9H,2-4,7,10H2,1H3.
What are the key properties of 3-hexyl-1,3-benzothiazol-2-one?
3-hexyl-1,3-benzothiazol-2-one has a molecular weight of 235.35 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 18823314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).