4-benzylsulfanyl-2-methyl-4,5-dihydro-1,3-oxazole

C11H13NOS — CID 151146740

IUPAC4-benzylsulfanyl-2-methyl-4,5-dihydro-1,3-oxazole
SMILESCC1=NC(SCc2ccccc2)CO1
InChIInChI=1S/C11H13NOS/c1-9-12-11(7-13-9)14-8-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyMXIXEUMBZFIJPE-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.69
Rot. Bonds3

About 4-benzylsulfanyl-2-methyl-4,5-dihydro-1,3-oxazole

4-benzylsulfanyl-2-methyl-4,5-dihydro-1,3-oxazole (PubChem CID 151146740) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-methyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-benzylsulfanyl-2-methyl-4,5-dihydro-1,3-oxazole
PubChem CID151146740
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name4-benzylsulfanyl-2-methyl-4,5-dihydro-1,3-oxazole
SMILESCC1=NC(SCc2ccccc2)CO1
InChIInChI=1S/C11H13NOS/c1-9-12-11(7-13-9)14-8-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyMXIXEUMBZFIJPE-UHFFFAOYSA-N
XLogP2.69
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-methyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-benzylsulfanyl-2-methyl-4,5-dihydro-1,3-oxazole (CID 151146740) is 4-benzylsulfanyl-2-methyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-benzylsulfanyl-2-methyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-benzylsulfanyl-2-methyl-4,5-dihydro-1,3-oxazole is CC1=NC(SCc2ccccc2)CO1.
What is the InChIKey of 4-benzylsulfanyl-2-methyl-4,5-dihydro-1,3-oxazole?
The InChIKey is MXIXEUMBZFIJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-9-12-11(7-13-9)14-8-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3.
What are the key properties of 4-benzylsulfanyl-2-methyl-4,5-dihydro-1,3-oxazole?
4-benzylsulfanyl-2-methyl-4,5-dihydro-1,3-oxazole has a molecular weight of 207.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-methyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 151146740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).