2-tert-butyl-6-chloro-7-(oxolan-3-ylsulfanyl)-1,3-benzoxazole

C15H18ClNO2S — CID 118540542

IUPAC2-tert-butyl-6-chloro-7-(oxolan-3-ylsulfanyl)-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(SC3CCOC3)c2o1
InChIInChI=1S/C15H18ClNO2S/c1-15(2,3)14-17-11-5-4-10(16)13(12(11)19-14)20-9-6-7-18-8-9/h4-5,9H,6-8H2,1-3H3
InChIKeyUYFSTVZYLKUJBE-UHFFFAOYSA-N
MW311.83 g/mol
LogP4.66
Rot. Bonds2

About 2-tert-butyl-6-chloro-7-(oxolan-3-ylsulfanyl)-1,3-benzoxazole

2-tert-butyl-6-chloro-7-(oxolan-3-ylsulfanyl)-1,3-benzoxazole (PubChem CID 118540542) has the molecular formula C15H18ClNO2S and a molecular weight of 311.83 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-(oxolan-3-ylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-(oxolan-3-ylsulfanyl)-1,3-benzoxazole
PubChem CID118540542
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC Name2-tert-butyl-6-chloro-7-(oxolan-3-ylsulfanyl)-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(SC3CCOC3)c2o1
InChIInChI=1S/C15H18ClNO2S/c1-15(2,3)14-17-11-5-4-10(16)13(12(11)19-14)20-9-6-7-18-8-9/h4-5,9H,6-8H2,1-3H3
InChIKeyUYFSTVZYLKUJBE-UHFFFAOYSA-N
XLogP4.66
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-6-chloro-7-[(3R,4R)-3-methoxyoxan-4-yl]sulfanyl-1,3-benzoxazole
CID 118554823
2-tert-butyl-6-chloro-7-pyridin-2-ylsulfanyl-1,3-benzoxazole
CID 130191277
6-amino-3-chloro-2-(oxetan-3-ylsulfonyl)phenol;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfonyl)-1,3-benzoxazole;oxetan-3-ol;oxetan-3-one;oxetan-3-yl methanesulfonate
CID 160994532
3-chloro-2-(oxolan-3-ylsulfanyl)aniline
CID 63558962
2-tert-butyl-6-chloro-7-(3-methyloxetan-3-yl)sulfonyl-1,3-benzoxazole
CID 118540380
2-tert-butyl-7-chloro-1,3-benzoxazole
CID 119084711
trans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol
CID 118540774
tert-butyl (3R)-3-[(6-chloro-2-iodo-1,3-benzoxazol-7-yl)sulfanyl]pyrrolidine-1-carboxylate
CID 143568279
2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole
CID 118540377
sodium;6-amino-3-chloro-2-[(1S,2S)-2-hydroxycyclopentyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiolate;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclopentan-1-ol;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol
CID 157119724
2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane
CID 144967118
2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole
CID 130191282

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-7-(oxolan-3-ylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-6-chloro-7-(oxolan-3-ylsulfanyl)-1,3-benzoxazole (CID 118540542) is 2-tert-butyl-6-chloro-7-(oxolan-3-ylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-(oxolan-3-ylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-6-chloro-7-(oxolan-3-ylsulfanyl)-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(SC3CCOC3)c2o1.
What is the InChIKey of 2-tert-butyl-6-chloro-7-(oxolan-3-ylsulfanyl)-1,3-benzoxazole?
The InChIKey is UYFSTVZYLKUJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2S/c1-15(2,3)14-17-11-5-4-10(16)13(12(11)19-14)20-9-6-7-18-8-9/h4-5,9H,6-8H2,1-3H3.
What are the key properties of 2-tert-butyl-6-chloro-7-(oxolan-3-ylsulfanyl)-1,3-benzoxazole?
2-tert-butyl-6-chloro-7-(oxolan-3-ylsulfanyl)-1,3-benzoxazole has a molecular weight of 311.83 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-7-(oxolan-3-ylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 118540542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).