3-hexyl-2H-1,3-benzothiazole-2-thiol

C13H19NS2 — CID 54483251

IUPAC3-hexyl-2H-1,3-benzothiazole-2-thiol
SMILESCCCCCCN1c2ccccc2SC1S
InChIInChI=1S/C13H19NS2/c1-2-3-4-7-10-14-11-8-5-6-9-12(11)16-13(14)15/h5-6,8-9,13,15H,2-4,7,10H2,1H3
InChIKeyXQMSOTZDTOSABH-UHFFFAOYSA-N
MW253.44 g/mol
LogP4.39
Rot. Bonds5

About 3-hexyl-2H-1,3-benzothiazole-2-thiol

3-hexyl-2H-1,3-benzothiazole-2-thiol (PubChem CID 54483251) has the molecular formula C13H19NS2 and a molecular weight of 253.44 g/mol. Its IUPAC name is 3-hexyl-2H-1,3-benzothiazole-2-thiol.

Molecular Properties

Compound Name3-hexyl-2H-1,3-benzothiazole-2-thiol
PubChem CID54483251
Molecular FormulaC13H19NS2
Molecular Weight253.44 g/mol
Exact Mass253.10
IUPAC Name3-hexyl-2H-1,3-benzothiazole-2-thiol
SMILESCCCCCCN1c2ccccc2SC1S
InChIInChI=1S/C13H19NS2/c1-2-3-4-7-10-14-11-8-5-6-9-12(11)16-13(14)15/h5-6,8-9,13,15H,2-4,7,10H2,1H3
InChIKeyXQMSOTZDTOSABH-UHFFFAOYSA-N
XLogP4.39
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2H-1,3-benzothiazole-2-thiol?
The IUPAC name of 3-hexyl-2H-1,3-benzothiazole-2-thiol (CID 54483251) is 3-hexyl-2H-1,3-benzothiazole-2-thiol.
What is the SMILES notation for 3-hexyl-2H-1,3-benzothiazole-2-thiol?
The canonical SMILES for 3-hexyl-2H-1,3-benzothiazole-2-thiol is CCCCCCN1c2ccccc2SC1S.
What is the InChIKey of 3-hexyl-2H-1,3-benzothiazole-2-thiol?
The InChIKey is XQMSOTZDTOSABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS2/c1-2-3-4-7-10-14-11-8-5-6-9-12(11)16-13(14)15/h5-6,8-9,13,15H,2-4,7,10H2,1H3.
What are the key properties of 3-hexyl-2H-1,3-benzothiazole-2-thiol?
3-hexyl-2H-1,3-benzothiazole-2-thiol has a molecular weight of 253.44 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2H-1,3-benzothiazole-2-thiol is sourced from PubChem (CID 54483251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).