1-(1,3-oxazol-2-ylsulfanyl)heptan-3-one

C10H15NO2S — CID 169104001

IUPAC1-(1,3-oxazol-2-ylsulfanyl)heptan-3-one
SMILESCCCCC(=O)CCSc1ncco1
InChIInChI=1S/C10H15NO2S/c1-2-3-4-9(12)5-8-14-10-11-6-7-13-10/h6-7H,2-5,8H2,1H3
InChIKeyNWOIJLPBEXLNQR-UHFFFAOYSA-N
MW213.30 g/mol
LogP2.92
Rot. Bonds7

About 1-(1,3-oxazol-2-ylsulfanyl)heptan-3-one

1-(1,3-oxazol-2-ylsulfanyl)heptan-3-one (PubChem CID 169104001) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 1-(1,3-oxazol-2-ylsulfanyl)heptan-3-one.

Molecular Properties

Compound Name1-(1,3-oxazol-2-ylsulfanyl)heptan-3-one
PubChem CID169104001
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name1-(1,3-oxazol-2-ylsulfanyl)heptan-3-one
SMILESCCCCC(=O)CCSc1ncco1
InChIInChI=1S/C10H15NO2S/c1-2-3-4-9(12)5-8-14-10-11-6-7-13-10/h6-7H,2-5,8H2,1H3
InChIKeyNWOIJLPBEXLNQR-UHFFFAOYSA-N
XLogP2.92
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-oxazol-2-ylsulfanyl)heptan-3-one?
The IUPAC name of 1-(1,3-oxazol-2-ylsulfanyl)heptan-3-one (CID 169104001) is 1-(1,3-oxazol-2-ylsulfanyl)heptan-3-one.
What is the SMILES notation for 1-(1,3-oxazol-2-ylsulfanyl)heptan-3-one?
The canonical SMILES for 1-(1,3-oxazol-2-ylsulfanyl)heptan-3-one is CCCCC(=O)CCSc1ncco1.
What is the InChIKey of 1-(1,3-oxazol-2-ylsulfanyl)heptan-3-one?
The InChIKey is NWOIJLPBEXLNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-2-3-4-9(12)5-8-14-10-11-6-7-13-10/h6-7H,2-5,8H2,1H3.
What are the key properties of 1-(1,3-oxazol-2-ylsulfanyl)heptan-3-one?
1-(1,3-oxazol-2-ylsulfanyl)heptan-3-one has a molecular weight of 213.30 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-oxazol-2-ylsulfanyl)heptan-3-one is sourced from PubChem (CID 169104001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).