4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one

C13H13NO2S — CID 138676550

IUPAC4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one
SMILESO=C1CCC(Oc2nc3ccccc3s2)CC1
InChIInChI=1S/C13H13NO2S/c15-9-5-7-10(8-6-9)16-13-14-11-3-1-2-4-12(11)17-13/h1-4,10H,5-8H2
InChIKeyVZPDPGMGQPUZAV-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.19
Rot. Bonds2

About 4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one

4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one (PubChem CID 138676550) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one
PubChem CID138676550
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one
SMILESO=C1CCC(Oc2nc3ccccc3s2)CC1
InChIInChI=1S/C13H13NO2S/c15-9-5-7-10(8-6-9)16-13-14-11-3-1-2-4-12(11)17-13/h1-4,10H,5-8H2
InChIKeyVZPDPGMGQPUZAV-UHFFFAOYSA-N
XLogP3.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
(3S)-3-(1,3-benzothiazol-2-yloxy)piperidin-2-one
CID 164630025
2-(3-methyl-4-propan-2-ylcyclohexyl)oxy-1,3-benzothiazole
CID 70466248
3-(1,3-benzothiazol-2-yl)cyclopentan-1-one
CID 164678956
1-[3-[4-(1,3-benzothiazol-2-yloxy)piperidin-1-yl]-3-oxopropyl]-1,3-diazinane-2,4-dione
CID 75278329
1,3-benzothiazol-2-yl hydrogen sulfite
CID 57059233
2-[(3S,4S)-3-ethoxypiperidin-4-yl]oxy-1,3-benzothiazole
CID 156527432
2-methylsulfanyloxy-1,3-benzothiazole
CID 175220247
bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate
CID 174377758
2-(1,3-benzothiazol-2-yloxy)-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone
CID 126483327
6-bromo-2-(oxetan-3-yloxy)-1,3-benzothiazole
CID 139030926
2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
CID 62372647

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one (CID 138676550) is 4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one is O=C1CCC(Oc2nc3ccccc3s2)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one?
The InChIKey is VZPDPGMGQPUZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c15-9-5-7-10(8-6-9)16-13-14-11-3-1-2-4-12(11)17-13/h1-4,10H,5-8H2.
What are the key properties of 4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one?
4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one has a molecular weight of 247.32 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one is sourced from PubChem (CID 138676550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).