4-(1,3-benzothiazol-6-yl)cyclohexan-1-one

C13H13NOS — CID 116994056

IUPAC4-(1,3-benzothiazol-6-yl)cyclohexan-1-one
SMILESO=C1CCC(c2ccc3ncsc3c2)CC1
InChIInChI=1S/C13H13NOS/c15-11-4-1-9(2-5-11)10-3-6-12-13(7-10)16-8-14-12/h3,6-9H,1-2,4-5H2
InChIKeyWBXARTKVDZGJQT-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.52
Rot. Bonds1

About 4-(1,3-benzothiazol-6-yl)cyclohexan-1-one

4-(1,3-benzothiazol-6-yl)cyclohexan-1-one (PubChem CID 116994056) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-6-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-6-yl)cyclohexan-1-one
PubChem CID116994056
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name4-(1,3-benzothiazol-6-yl)cyclohexan-1-one
SMILESO=C1CCC(c2ccc3ncsc3c2)CC1
InChIInChI=1S/C13H13NOS/c15-11-4-1-9(2-5-11)10-3-6-12-13(7-10)16-8-14-12/h3,6-9H,1-2,4-5H2
InChIKeyWBXARTKVDZGJQT-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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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-6-yl)cyclohexan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-6-yl)cyclohexan-1-one (CID 116994056) is 4-(1,3-benzothiazol-6-yl)cyclohexan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-6-yl)cyclohexan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-6-yl)cyclohexan-1-one is O=C1CCC(c2ccc3ncsc3c2)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-6-yl)cyclohexan-1-one?
The InChIKey is WBXARTKVDZGJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c15-11-4-1-9(2-5-11)10-3-6-12-13(7-10)16-8-14-12/h3,6-9H,1-2,4-5H2.
What are the key properties of 4-(1,3-benzothiazol-6-yl)cyclohexan-1-one?
4-(1,3-benzothiazol-6-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-6-yl)cyclohexan-1-one is sourced from PubChem (CID 116994056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).