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

C14H21NO2S — CID 3326827

IUPAC2-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one
SMILESCCSC(C)CC1CC(=O)c2nc(CC)oc2C1
InChIInChI=1S/C14H21NO2S/c1-4-13-15-14-11(16)7-10(8-12(14)17-13)6-9(3)18-5-2/h9-10H,4-8H2,1-3H3
InChIKeyWHFXMHVIMZTIOR-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.51
Rot. Bonds5

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

2-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one (PubChem CID 3326827) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one.

Molecular Properties

Compound Name2-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one
PubChem CID3326827
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one
SMILESCCSC(C)CC1CC(=O)c2nc(CC)oc2C1
InChIInChI=1S/C14H21NO2S/c1-4-13-15-14-11(16)7-10(8-12(14)17-13)6-9(3)18-5-2/h9-10H,4-8H2,1-3H3
InChIKeyWHFXMHVIMZTIOR-UHFFFAOYSA-N
XLogP3.51
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The IUPAC name of 2-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one (CID 3326827) is 2-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one.
What is the SMILES notation for 2-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The canonical SMILES for 2-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one is CCSC(C)CC1CC(=O)c2nc(CC)oc2C1.
What is the InChIKey of 2-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The InChIKey is WHFXMHVIMZTIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-13-15-14-11(16)7-10(8-12(14)17-13)6-9(3)18-5-2/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one?
2-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one has a molecular weight of 267.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one is sourced from PubChem (CID 3326827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).