1-(1-oxo-1,3-benzothiazol-6-yl)pentan-1-ol

C12H15NO2S — CID 131717625

IUPAC1-(1-oxo-1,3-benzothiazol-6-yl)pentan-1-ol
SMILESCCCCC(O)c1ccc2c(c1)S(=O)C=N2
InChIInChI=1S/C12H15NO2S/c1-2-3-4-11(14)9-5-6-10-12(7-9)16(15)8-13-10/h5-8,11,14H,2-4H2,1H3
InChIKeyZSSOCZMWOQEPGF-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.69
Rot. Bonds4

About 1-(1-oxo-1,3-benzothiazol-6-yl)pentan-1-ol

1-(1-oxo-1,3-benzothiazol-6-yl)pentan-1-ol (PubChem CID 131717625) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-(1-oxo-1,3-benzothiazol-6-yl)pentan-1-ol.

Molecular Properties

Compound Name1-(1-oxo-1,3-benzothiazol-6-yl)pentan-1-ol
PubChem CID131717625
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name1-(1-oxo-1,3-benzothiazol-6-yl)pentan-1-ol
SMILESCCCCC(O)c1ccc2c(c1)S(=O)C=N2
InChIInChI=1S/C12H15NO2S/c1-2-3-4-11(14)9-5-6-10-12(7-9)16(15)8-13-10/h5-8,11,14H,2-4H2,1H3
InChIKeyZSSOCZMWOQEPGF-UHFFFAOYSA-N
XLogP2.69
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxo-1,3-benzothiazol-6-yl)pentan-1-ol?
The IUPAC name of 1-(1-oxo-1,3-benzothiazol-6-yl)pentan-1-ol (CID 131717625) is 1-(1-oxo-1,3-benzothiazol-6-yl)pentan-1-ol.
What is the SMILES notation for 1-(1-oxo-1,3-benzothiazol-6-yl)pentan-1-ol?
The canonical SMILES for 1-(1-oxo-1,3-benzothiazol-6-yl)pentan-1-ol is CCCCC(O)c1ccc2c(c1)S(=O)C=N2.
What is the InChIKey of 1-(1-oxo-1,3-benzothiazol-6-yl)pentan-1-ol?
The InChIKey is ZSSOCZMWOQEPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-2-3-4-11(14)9-5-6-10-12(7-9)16(15)8-13-10/h5-8,11,14H,2-4H2,1H3.
What are the key properties of 1-(1-oxo-1,3-benzothiazol-6-yl)pentan-1-ol?
1-(1-oxo-1,3-benzothiazol-6-yl)pentan-1-ol has a molecular weight of 237.32 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxo-1,3-benzothiazol-6-yl)pentan-1-ol is sourced from PubChem (CID 131717625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).