5-ethylsulfanyl-3-heptan-4-yl-1,3-benzoxazol-2-one

C16H23NO2S — CID 143778980

IUPAC5-ethylsulfanyl-3-heptan-4-yl-1,3-benzoxazol-2-one
SMILESCCCC(CCC)n1c(=O)oc2ccc(SCC)cc21
InChIInChI=1S/C16H23NO2S/c1-4-7-12(8-5-2)17-14-11-13(20-6-3)9-10-15(14)19-16(17)18/h9-12H,4-8H2,1-3H3
InChIKeyKSDVGAOKVXYLHI-UHFFFAOYSA-N
MW293.43 g/mol
LogP4.85
Rot. Bonds7

About 5-ethylsulfanyl-3-heptan-4-yl-1,3-benzoxazol-2-one

5-ethylsulfanyl-3-heptan-4-yl-1,3-benzoxazol-2-one (PubChem CID 143778980) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 5-ethylsulfanyl-3-heptan-4-yl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-ethylsulfanyl-3-heptan-4-yl-1,3-benzoxazol-2-one
PubChem CID143778980
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name5-ethylsulfanyl-3-heptan-4-yl-1,3-benzoxazol-2-one
SMILESCCCC(CCC)n1c(=O)oc2ccc(SCC)cc21
InChIInChI=1S/C16H23NO2S/c1-4-7-12(8-5-2)17-14-11-13(20-6-3)9-10-15(14)19-16(17)18/h9-12H,4-8H2,1-3H3
InChIKeyKSDVGAOKVXYLHI-UHFFFAOYSA-N
XLogP4.85
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-heptan-4-yl-5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 143779005
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid
CID 82344618
ethyl 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 10636750
5-(1-aminopropan-2-yl)-3-propan-2-yl-1,3-benzoxazol-2-one
CID 117340798
5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one
CID 59379708
5-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787557
3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one
CID 82984978
5-[(E)-3-aminoprop-1-enyl]-3-propan-2-yl-1,3-benzoxazol-2-one
CID 117336556
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
CID 82344620
2-(5-amino-2-oxo-1,3-benzoxazol-3-yl)-N-propylpropanamide
CID 43447842
5-(aminooxymethyl)-3-propan-2-yl-1,3-benzoxazol-2-one
CID 117317967
6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300066

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-3-heptan-4-yl-1,3-benzoxazol-2-one?
The IUPAC name of 5-ethylsulfanyl-3-heptan-4-yl-1,3-benzoxazol-2-one (CID 143778980) is 5-ethylsulfanyl-3-heptan-4-yl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-ethylsulfanyl-3-heptan-4-yl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-ethylsulfanyl-3-heptan-4-yl-1,3-benzoxazol-2-one is CCCC(CCC)n1c(=O)oc2ccc(SCC)cc21.
What is the InChIKey of 5-ethylsulfanyl-3-heptan-4-yl-1,3-benzoxazol-2-one?
The InChIKey is KSDVGAOKVXYLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-4-7-12(8-5-2)17-14-11-13(20-6-3)9-10-15(14)19-16(17)18/h9-12H,4-8H2,1-3H3.
What are the key properties of 5-ethylsulfanyl-3-heptan-4-yl-1,3-benzoxazol-2-one?
5-ethylsulfanyl-3-heptan-4-yl-1,3-benzoxazol-2-one has a molecular weight of 293.43 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-3-heptan-4-yl-1,3-benzoxazol-2-one is sourced from PubChem (CID 143778980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).