2-[4-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole

C17H17NO3S — CID 155937073

IUPAC2-[4-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESCOc1ccc(C2=NCCO2)c([S@@](=O)c2ccc(C)cc2)c1
InChIInChI=1S/C17H17NO3S/c1-12-3-6-14(7-4-12)22(19)16-11-13(20-2)5-8-15(16)17-18-9-10-21-17/h3-8,11H,9-10H2,1-2H3/t22-/m0/s1
InChIKeyZDXGEJRIOHPBET-QFIPXVFZSA-N
MW315.39 g/mol
LogP2.95
Rot. Bonds4

About 2-[4-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole

2-[4-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 155937073) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[4-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[4-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID155937073
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-[4-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESCOc1ccc(C2=NCCO2)c([S@@](=O)c2ccc(C)cc2)c1
InChIInChI=1S/C17H17NO3S/c1-12-3-6-14(7-4-12)22(19)16-11-13(20-2)5-8-15(16)17-18-9-10-21-17/h3-8,11H,9-10H2,1-2H3/t22-/m0/s1
InChIKeyZDXGEJRIOHPBET-QFIPXVFZSA-N
XLogP2.95
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[4-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole (CID 155937073) is 2-[4-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[4-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[4-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole is COc1ccc(C2=NCCO2)c([S@@](=O)c2ccc(C)cc2)c1.
What is the InChIKey of 2-[4-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is ZDXGEJRIOHPBET-QFIPXVFZSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12-3-6-14(7-4-12)22(19)16-11-13(20-2)5-8-15(16)17-18-9-10-21-17/h3-8,11H,9-10H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-[4-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole?
2-[4-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 315.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 155937073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).