3-methyl-4-[[(2S,5S)-5-methyloxolan-2-yl]methylsulfanylmethyl]-5-phenyl-1,2-oxazole

C17H21NO2S — CID 177018893

IUPAC3-methyl-4-[[(2S,5S)-5-methyloxolan-2-yl]methylsulfanylmethyl]-5-phenyl-1,2-oxazole
SMILESCc1noc(-c2ccccc2)c1CSC[C@@H]1CC[C@H](C)O1
InChIInChI=1S/C17H21NO2S/c1-12-8-9-15(19-12)10-21-11-16-13(2)18-20-17(16)14-6-4-3-5-7-14/h3-7,12,15H,8-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyIICBVOPBDQCOCW-WFASDCNBSA-N
MW303.43 g/mol
LogP4.45
Rot. Bonds5

About 3-methyl-4-[[(2S,5S)-5-methyloxolan-2-yl]methylsulfanylmethyl]-5-phenyl-1,2-oxazole

3-methyl-4-[[(2S,5S)-5-methyloxolan-2-yl]methylsulfanylmethyl]-5-phenyl-1,2-oxazole (PubChem CID 177018893) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-methyl-4-[[(2S,5S)-5-methyloxolan-2-yl]methylsulfanylmethyl]-5-phenyl-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-4-[[(2S,5S)-5-methyloxolan-2-yl]methylsulfanylmethyl]-5-phenyl-1,2-oxazole
PubChem CID177018893
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name3-methyl-4-[[(2S,5S)-5-methyloxolan-2-yl]methylsulfanylmethyl]-5-phenyl-1,2-oxazole
SMILESCc1noc(-c2ccccc2)c1CSC[C@@H]1CC[C@H](C)O1
InChIInChI=1S/C17H21NO2S/c1-12-8-9-15(19-12)10-21-11-16-13(2)18-20-17(16)14-6-4-3-5-7-14/h3-7,12,15H,8-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyIICBVOPBDQCOCW-WFASDCNBSA-N
XLogP4.45
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[(2S,5S)-5-methyloxolan-2-yl]methylsulfanylmethyl]-5-phenyl-1,2-oxazole?
The IUPAC name of 3-methyl-4-[[(2S,5S)-5-methyloxolan-2-yl]methylsulfanylmethyl]-5-phenyl-1,2-oxazole (CID 177018893) is 3-methyl-4-[[(2S,5S)-5-methyloxolan-2-yl]methylsulfanylmethyl]-5-phenyl-1,2-oxazole.
What is the SMILES notation for 3-methyl-4-[[(2S,5S)-5-methyloxolan-2-yl]methylsulfanylmethyl]-5-phenyl-1,2-oxazole?
The canonical SMILES for 3-methyl-4-[[(2S,5S)-5-methyloxolan-2-yl]methylsulfanylmethyl]-5-phenyl-1,2-oxazole is Cc1noc(-c2ccccc2)c1CSC[C@@H]1CC[C@H](C)O1.
What is the InChIKey of 3-methyl-4-[[(2S,5S)-5-methyloxolan-2-yl]methylsulfanylmethyl]-5-phenyl-1,2-oxazole?
The InChIKey is IICBVOPBDQCOCW-WFASDCNBSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-12-8-9-15(19-12)10-21-11-16-13(2)18-20-17(16)14-6-4-3-5-7-14/h3-7,12,15H,8-11H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of 3-methyl-4-[[(2S,5S)-5-methyloxolan-2-yl]methylsulfanylmethyl]-5-phenyl-1,2-oxazole?
3-methyl-4-[[(2S,5S)-5-methyloxolan-2-yl]methylsulfanylmethyl]-5-phenyl-1,2-oxazole has a molecular weight of 303.43 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[(2S,5S)-5-methyloxolan-2-yl]methylsulfanylmethyl]-5-phenyl-1,2-oxazole is sourced from PubChem (CID 177018893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).