6-(2-ethylsulfanylpropyl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one

C15H23NO2S — CID 3806600

IUPAC6-(2-ethylsulfanylpropyl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one
SMILESCCCc1nc2c(o1)CC(CC(C)SCC)CC2=O
InChIInChI=1S/C15H23NO2S/c1-4-6-14-16-15-12(17)8-11(9-13(15)18-14)7-10(3)19-5-2/h10-11H,4-9H2,1-3H3
InChIKeyKXVYGGBZZONUMV-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.90
Rot. Bonds6

About 6-(2-ethylsulfanylpropyl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one

6-(2-ethylsulfanylpropyl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one (PubChem CID 3806600) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 6-(2-ethylsulfanylpropyl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one.

Molecular Properties

Compound Name6-(2-ethylsulfanylpropyl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one
PubChem CID3806600
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name6-(2-ethylsulfanylpropyl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one
SMILESCCCc1nc2c(o1)CC(CC(C)SCC)CC2=O
InChIInChI=1S/C15H23NO2S/c1-4-6-14-16-15-12(17)8-11(9-13(15)18-14)7-10(3)19-5-2/h10-11H,4-9H2,1-3H3
InChIKeyKXVYGGBZZONUMV-UHFFFAOYSA-N
XLogP3.90
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylsulfanylpropyl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The IUPAC name of 6-(2-ethylsulfanylpropyl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one (CID 3806600) is 6-(2-ethylsulfanylpropyl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one.
What is the SMILES notation for 6-(2-ethylsulfanylpropyl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The canonical SMILES for 6-(2-ethylsulfanylpropyl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one is CCCc1nc2c(o1)CC(CC(C)SCC)CC2=O.
What is the InChIKey of 6-(2-ethylsulfanylpropyl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The InChIKey is KXVYGGBZZONUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-4-6-14-16-15-12(17)8-11(9-13(15)18-14)7-10(3)19-5-2/h10-11H,4-9H2,1-3H3.
What are the key properties of 6-(2-ethylsulfanylpropyl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one?
6-(2-ethylsulfanylpropyl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one has a molecular weight of 281.42 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylsulfanylpropyl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one is sourced from PubChem (CID 3806600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).