3-(1,3-benzoxazol-2-ylsulfanyl)-5,5-dimethylcyclohex-2-en-1-one

C15H15NO2S — CID 2817351

IUPAC3-(1,3-benzoxazol-2-ylsulfanyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Sc2nc3ccccc3o2)C1
InChIInChI=1S/C15H15NO2S/c1-15(2)8-10(17)7-11(9-15)19-14-16-12-5-3-4-6-13(12)18-14/h3-7H,8-9H2,1-2H3
InChIKeyIXNJYCJHWQGZIN-UHFFFAOYSA-N
MW273.36 g/mol
LogP4.19
Rot. Bonds2

About 3-(1,3-benzoxazol-2-ylsulfanyl)-5,5-dimethylcyclohex-2-en-1-one

3-(1,3-benzoxazol-2-ylsulfanyl)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 2817351) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanyl)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanyl)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID2817351
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Sc2nc3ccccc3o2)C1
InChIInChI=1S/C15H15NO2S/c1-15(2)8-10(17)7-11(9-15)19-14-16-12-5-3-4-6-13(12)18-14/h3-7H,8-9H2,1-2H3
InChIKeyIXNJYCJHWQGZIN-UHFFFAOYSA-N
XLogP4.19
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-5,5-dimethylcyclohex-2-en-1-one (CID 2817351) is 3-(1,3-benzoxazol-2-ylsulfanyl)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanyl)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanyl)-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Sc2nc3ccccc3o2)C1.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanyl)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is IXNJYCJHWQGZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-15(2)8-10(17)7-11(9-15)19-14-16-12-5-3-4-6-13(12)18-14/h3-7H,8-9H2,1-2H3.
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanyl)-5,5-dimethylcyclohex-2-en-1-one?
3-(1,3-benzoxazol-2-ylsulfanyl)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 273.36 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanyl)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 2817351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).