4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexan-1-one

C9H11NO2S — CID 59017437

IUPAC4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexan-1-one
SMILESO=C1CCC(O)(c2nccs2)CC1
InChIInChI=1S/C9H11NO2S/c11-7-1-3-9(12,4-2-7)8-10-5-6-13-8/h5-6,12H,1-4H2
InChIKeyAPJQOFZMUGLMPD-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.47
Rot. Bonds1

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

4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexan-1-one (PubChem CID 59017437) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexan-1-one
PubChem CID59017437
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexan-1-one
SMILESO=C1CCC(O)(c2nccs2)CC1
InChIInChI=1S/C9H11NO2S/c11-7-1-3-9(12,4-2-7)8-10-5-6-13-8/h5-6,12H,1-4H2
InChIKeyAPJQOFZMUGLMPD-UHFFFAOYSA-N
XLogP1.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexan-1-one?
The IUPAC name of 4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexan-1-one (CID 59017437) is 4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexan-1-one.
What is the SMILES notation for 4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexan-1-one?
The canonical SMILES for 4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexan-1-one is O=C1CCC(O)(c2nccs2)CC1.
What is the InChIKey of 4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexan-1-one?
The InChIKey is APJQOFZMUGLMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c11-7-1-3-9(12,4-2-7)8-10-5-6-13-8/h5-6,12H,1-4H2.
What are the key properties of 4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexan-1-one?
4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexan-1-one has a molecular weight of 197.26 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexan-1-one is sourced from PubChem (CID 59017437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).