2-phenylsulfanyl-4,5-dihydro-1,3-oxazole

C9H9NOS — CID 19356306

IUPAC2-phenylsulfanyl-4,5-dihydro-1,3-oxazole
SMILESc1ccc(SC2=NCCO2)cc1
InChIInChI=1S/C9H9NOS/c1-2-4-8(5-3-1)12-9-10-6-7-11-9/h1-5H,6-7H2
InChIKeyJKFBFZBQYLIOEZ-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.16
Rot. Bonds1

About 2-phenylsulfanyl-4,5-dihydro-1,3-oxazole

2-phenylsulfanyl-4,5-dihydro-1,3-oxazole (PubChem CID 19356306) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 2-phenylsulfanyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-phenylsulfanyl-4,5-dihydro-1,3-oxazole
PubChem CID19356306
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name2-phenylsulfanyl-4,5-dihydro-1,3-oxazole
SMILESc1ccc(SC2=NCCO2)cc1
InChIInChI=1S/C9H9NOS/c1-2-4-8(5-3-1)12-9-10-6-7-11-9/h1-5H,6-7H2
InChIKeyJKFBFZBQYLIOEZ-UHFFFAOYSA-N
XLogP2.16
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-phenylsulfanyl-4,5-dihydro-1,3-oxazole (CID 19356306) is 2-phenylsulfanyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-phenylsulfanyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-phenylsulfanyl-4,5-dihydro-1,3-oxazole is c1ccc(SC2=NCCO2)cc1.
What is the InChIKey of 2-phenylsulfanyl-4,5-dihydro-1,3-oxazole?
The InChIKey is JKFBFZBQYLIOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-2-4-8(5-3-1)12-9-10-6-7-11-9/h1-5H,6-7H2.
What are the key properties of 2-phenylsulfanyl-4,5-dihydro-1,3-oxazole?
2-phenylsulfanyl-4,5-dihydro-1,3-oxazole has a molecular weight of 179.24 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 19356306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).