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

C13H13NOS — CID 116999899

IUPAC4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
SMILESO=C1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C13H13NOS/c15-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)16-13/h1-4,9H,5-8H2
InChIKeyCXFAWPOTXVGCML-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.52
Rot. Bonds1

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

4-(1,3-benzothiazol-2-yl)cyclohexan-1-one (PubChem CID 116999899) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
PubChem CID116999899
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
SMILESO=C1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C13H13NOS/c15-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)16-13/h1-4,9H,5-8H2
InChIKeyCXFAWPOTXVGCML-UHFFFAOYSA-N
XLogP3.52
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzothiazol-2-yl)cyclopentan-1-one
CID 164678956
CID 174477252
CID 174477252
carbanide;cyclopentane;bis(2-cyclopentyl-1,3-benzothiazole);iron;iron(2+);methanone;rhenium
CID 162273563
4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one
CID 138676550
3-(1,3-benzothiazol-2-yl)cyclobutan-1-amine
CID 116999894
methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 102537570
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
5-(1,3-benzothiazol-2-yl)-1-methylpyrrolidin-2-one
CID 132524174
3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551576
2-[(3S)-piperidin-3-yl]-1,3-benzothiazole
CID 2121164
1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione
CID 90480647
1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 146022867

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)cyclohexan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)cyclohexan-1-one (CID 116999899) is 4-(1,3-benzothiazol-2-yl)cyclohexan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)cyclohexan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)cyclohexan-1-one is O=C1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)cyclohexan-1-one?
The InChIKey is CXFAWPOTXVGCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c15-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)16-13/h1-4,9H,5-8H2.
What are the key properties of 4-(1,3-benzothiazol-2-yl)cyclohexan-1-one?
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one has a molecular weight of 231.32 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)cyclohexan-1-one is sourced from PubChem (CID 116999899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).