ethane;1-(1,3-oxazol-2-ylsulfanyl)propan-2-one

C8H13NO2S — CID 169103994

IUPACethane;1-(1,3-oxazol-2-ylsulfanyl)propan-2-one
SMILESCC.CC(=O)CSc1ncco1
InChIInChI=1S/C6H7NO2S.C2H6/c1-5(8)4-10-6-7-2-3-9-6;1-2/h2-3H,4H2,1H3;1-2H3
InChIKeyNLMLEWMJTADYHM-UHFFFAOYSA-N
MW187.26 g/mol
LogP2.38
Rot. Bonds3

About ethane;1-(1,3-oxazol-2-ylsulfanyl)propan-2-one

ethane;1-(1,3-oxazol-2-ylsulfanyl)propan-2-one (PubChem CID 169103994) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is ethane;1-(1,3-oxazol-2-ylsulfanyl)propan-2-one.

Molecular Properties

Compound Nameethane;1-(1,3-oxazol-2-ylsulfanyl)propan-2-one
PubChem CID169103994
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Nameethane;1-(1,3-oxazol-2-ylsulfanyl)propan-2-one
SMILESCC.CC(=O)CSc1ncco1
InChIInChI=1S/C6H7NO2S.C2H6/c1-5(8)4-10-6-7-2-3-9-6;1-2/h2-3H,4H2,1H3;1-2H3
InChIKeyNLMLEWMJTADYHM-UHFFFAOYSA-N
XLogP2.38
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(1,3-oxazol-2-ylsulfanyl)propan-2-one?
The IUPAC name of ethane;1-(1,3-oxazol-2-ylsulfanyl)propan-2-one (CID 169103994) is ethane;1-(1,3-oxazol-2-ylsulfanyl)propan-2-one.
What is the SMILES notation for ethane;1-(1,3-oxazol-2-ylsulfanyl)propan-2-one?
The canonical SMILES for ethane;1-(1,3-oxazol-2-ylsulfanyl)propan-2-one is CC.CC(=O)CSc1ncco1.
What is the InChIKey of ethane;1-(1,3-oxazol-2-ylsulfanyl)propan-2-one?
The InChIKey is NLMLEWMJTADYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S.C2H6/c1-5(8)4-10-6-7-2-3-9-6;1-2/h2-3H,4H2,1H3;1-2H3.
What are the key properties of ethane;1-(1,3-oxazol-2-ylsulfanyl)propan-2-one?
ethane;1-(1,3-oxazol-2-ylsulfanyl)propan-2-one has a molecular weight of 187.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(1,3-oxazol-2-ylsulfanyl)propan-2-one is sourced from PubChem (CID 169103994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).