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

C9H13NO2S — CID 170076713

IUPAC1-(1,3-oxazol-2-ylsulfanyl)hexan-2-one
SMILESCCCCC(=O)CSc1ncco1
InChIInChI=1S/C9H13NO2S/c1-2-3-4-8(11)7-13-9-10-5-6-12-9/h5-6H,2-4,7H2,1H3
InChIKeyRRDOSFYVIKYXQL-UHFFFAOYSA-N
MW199.28 g/mol
LogP2.53
Rot. Bonds6

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

1-(1,3-oxazol-2-ylsulfanyl)hexan-2-one (PubChem CID 170076713) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 1-(1,3-oxazol-2-ylsulfanyl)hexan-2-one.

Molecular Properties

Compound Name1-(1,3-oxazol-2-ylsulfanyl)hexan-2-one
PubChem CID170076713
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name1-(1,3-oxazol-2-ylsulfanyl)hexan-2-one
SMILESCCCCC(=O)CSc1ncco1
InChIInChI=1S/C9H13NO2S/c1-2-3-4-8(11)7-13-9-10-5-6-12-9/h5-6H,2-4,7H2,1H3
InChIKeyRRDOSFYVIKYXQL-UHFFFAOYSA-N
XLogP2.53
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 52.53
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)hexan-2-one?
The IUPAC name of 1-(1,3-oxazol-2-ylsulfanyl)hexan-2-one (CID 170076713) is 1-(1,3-oxazol-2-ylsulfanyl)hexan-2-one.
What is the SMILES notation for 1-(1,3-oxazol-2-ylsulfanyl)hexan-2-one?
The canonical SMILES for 1-(1,3-oxazol-2-ylsulfanyl)hexan-2-one is CCCCC(=O)CSc1ncco1.
What is the InChIKey of 1-(1,3-oxazol-2-ylsulfanyl)hexan-2-one?
The InChIKey is RRDOSFYVIKYXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-2-3-4-8(11)7-13-9-10-5-6-12-9/h5-6H,2-4,7H2,1H3.
What are the key properties of 1-(1,3-oxazol-2-ylsulfanyl)hexan-2-one?
1-(1,3-oxazol-2-ylsulfanyl)hexan-2-one has a molecular weight of 199.28 g/mol, XLogP of 2.53, 6 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)hexan-2-one is sourced from PubChem (CID 170076713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).