2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexan-1-one

C13H13NO2S — CID 650842

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexan-1-one
SMILESO=C1CCCCC1Sc1nc2ccccc2o1
InChIInChI=1S/C13H13NO2S/c15-10-6-2-4-8-12(10)17-13-14-9-5-1-3-7-11(9)16-13/h1,3,5,7,12H,2,4,6,8H2
InChIKeyJPRIGKIPDGLRFZ-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.43
Rot. Bonds2

About 2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexan-1-one

2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexan-1-one (PubChem CID 650842) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexan-1-one
PubChem CID650842
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexan-1-one
SMILESO=C1CCCCC1Sc1nc2ccccc2o1
InChIInChI=1S/C13H13NO2S/c15-10-6-2-4-8-12(10)17-13-14-9-5-1-3-7-11(9)16-13/h1,3,5,7,12H,2,4,6,8H2
InChIKeyJPRIGKIPDGLRFZ-UHFFFAOYSA-N
XLogP3.43
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzoxazole
CID 9228
2-Methylbenzoxazole
CID 7225
2-Chlorobenzoxazole
CID 11986
Fba 185
CID 17867
Benzoxazole, 2-phenyl-
CID 70030
2-(4-Nitro-benzylsulfanyl)-benzooxazole
CID 497456
1-(1,3-Benzoxazol-2-yl)guanidine
CID 222552
2-(2,4-Dinitrophenyl)sulfanyl-1,3-benzoxazole
CID 2129554
Benzoxazole, 2-ethyl-
CID 23239
1-(Benzoxazol-2-ylthio)-propan-2-one
CID 539510
2-(Methylthio)benzoxazole
CID 4178773
1,3-Benzoxazole-2-carbonitrile
CID 11147793

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexan-1-one?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexan-1-one (CID 650842) is 2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexan-1-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexan-1-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexan-1-one is O=C1CCCCC1Sc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexan-1-one?
The InChIKey is JPRIGKIPDGLRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c15-10-6-2-4-8-12(10)17-13-14-9-5-1-3-7-11(9)16-13/h1,3,5,7,12H,2,4,6,8H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexan-1-one?
2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexan-1-one has a molecular weight of 247.32 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexan-1-one is sourced from PubChem (CID 650842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).