4-(1,3-oxazol-2-ylsulfanyl)cyclohexan-1-one

C9H11NO2S — CID 130717495

IUPAC4-(1,3-oxazol-2-ylsulfanyl)cyclohexan-1-one
SMILESO=C1CCC(Sc2ncco2)CC1
InChIInChI=1S/C9H11NO2S/c11-7-1-3-8(4-2-7)13-9-10-5-6-12-9/h5-6,8H,1-4H2
InChIKeyJXAPRUYRBWEGTK-UHFFFAOYSA-N
MW197.26 g/mol
LogP2.28
Rot. Bonds2

About 4-(1,3-oxazol-2-ylsulfanyl)cyclohexan-1-one

4-(1,3-oxazol-2-ylsulfanyl)cyclohexan-1-one (PubChem CID 130717495) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 4-(1,3-oxazol-2-ylsulfanyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(1,3-oxazol-2-ylsulfanyl)cyclohexan-1-one
PubChem CID130717495
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name4-(1,3-oxazol-2-ylsulfanyl)cyclohexan-1-one
SMILESO=C1CCC(Sc2ncco2)CC1
InChIInChI=1S/C9H11NO2S/c11-7-1-3-8(4-2-7)13-9-10-5-6-12-9/h5-6,8H,1-4H2
InChIKeyJXAPRUYRBWEGTK-UHFFFAOYSA-N
XLogP2.28
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-oxazol-2-ylsulfanyl)cyclohexan-1-one?
The IUPAC name of 4-(1,3-oxazol-2-ylsulfanyl)cyclohexan-1-one (CID 130717495) is 4-(1,3-oxazol-2-ylsulfanyl)cyclohexan-1-one.
What is the SMILES notation for 4-(1,3-oxazol-2-ylsulfanyl)cyclohexan-1-one?
The canonical SMILES for 4-(1,3-oxazol-2-ylsulfanyl)cyclohexan-1-one is O=C1CCC(Sc2ncco2)CC1.
What is the InChIKey of 4-(1,3-oxazol-2-ylsulfanyl)cyclohexan-1-one?
The InChIKey is JXAPRUYRBWEGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c11-7-1-3-8(4-2-7)13-9-10-5-6-12-9/h5-6,8H,1-4H2.
What are the key properties of 4-(1,3-oxazol-2-ylsulfanyl)cyclohexan-1-one?
4-(1,3-oxazol-2-ylsulfanyl)cyclohexan-1-one has a molecular weight of 197.26 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-oxazol-2-ylsulfanyl)cyclohexan-1-one is sourced from PubChem (CID 130717495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).