2-pentyl-1,3-benzothiazole 1-oxide

C12H15NOS — CID 70492421

IUPAC2-pentyl-1,3-benzothiazole 1-oxide
SMILESCCCCCC1=Nc2ccccc2S1=O
InChIInChI=1S/C12H15NOS/c1-2-3-4-9-12-13-10-7-5-6-8-11(10)15(12)14/h5-8H,2-4,9H2,1H3
InChIKeyBDWCGUOOEKSKTJ-UHFFFAOYSA-N
MW221.33 g/mol
LogP3.42
Rot. Bonds4

About 2-pentyl-1,3-benzothiazole 1-oxide

2-pentyl-1,3-benzothiazole 1-oxide (PubChem CID 70492421) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 2-pentyl-1,3-benzothiazole 1-oxide.

Molecular Properties

Compound Name2-pentyl-1,3-benzothiazole 1-oxide
PubChem CID70492421
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name2-pentyl-1,3-benzothiazole 1-oxide
SMILESCCCCCC1=Nc2ccccc2S1=O
InChIInChI=1S/C12H15NOS/c1-2-3-4-9-12-13-10-7-5-6-8-11(10)15(12)14/h5-8H,2-4,9H2,1H3
InChIKeyBDWCGUOOEKSKTJ-UHFFFAOYSA-N
XLogP3.42
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-octylquinoline-3,4-dione
CID 75580776
1-dodecyl-2-hexylbenzene
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1-nonyl-2-pentylbenzene
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1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
hexane;bis(indazol-3-one)
CID 175089899
lithium 2-octylphenolate
CID 23700762
1-ethyl-2-henicosylbenzene
CID 141174443
2-butyl-1,1-bis(sulfanylidene)-1,3-benzothiazole
CID 172743335
(2-pentylphenyl) benzenesulfonate
CID 88574492
3-octyl-2-(3-octyl-1-oxo-5-phenylthiophen-2-yl)-5-phenylthiophene 1-oxide
CID 102379223

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-1,3-benzothiazole 1-oxide?
The IUPAC name of 2-pentyl-1,3-benzothiazole 1-oxide (CID 70492421) is 2-pentyl-1,3-benzothiazole 1-oxide.
What is the SMILES notation for 2-pentyl-1,3-benzothiazole 1-oxide?
The canonical SMILES for 2-pentyl-1,3-benzothiazole 1-oxide is CCCCCC1=Nc2ccccc2S1=O.
What is the InChIKey of 2-pentyl-1,3-benzothiazole 1-oxide?
The InChIKey is BDWCGUOOEKSKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-2-3-4-9-12-13-10-7-5-6-8-11(10)15(12)14/h5-8H,2-4,9H2,1H3.
What are the key properties of 2-pentyl-1,3-benzothiazole 1-oxide?
2-pentyl-1,3-benzothiazole 1-oxide has a molecular weight of 221.33 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1,3-benzothiazole 1-oxide is sourced from PubChem (CID 70492421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).