(4S,5R)-5-methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole

C11H13NO3S — CID 640335

IUPAC(4S,5R)-5-methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)[C@@H]2N=CO[C@@H]2C)cc1
InChIInChI=1S/C11H13NO3S/c1-8-3-5-10(6-4-8)16(13,14)11-9(2)15-7-12-11/h3-7,9,11H,1-2H3/t9-,11+/m1/s1
InChIKeyRTYVVQPWOXGDPS-KOLCDFICSA-N
MW239.30 g/mol
LogP1.54
Rot. Bonds2

About (4S,5R)-5-methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole

(4S,5R)-5-methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole (PubChem CID 640335) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is (4S,5R)-5-methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5R)-5-methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
PubChem CID640335
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name(4S,5R)-5-methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)[C@@H]2N=CO[C@@H]2C)cc1
InChIInChI=1S/C11H13NO3S/c1-8-3-5-10(6-4-8)16(13,14)11-9(2)15-7-12-11/h3-7,9,11H,1-2H3/t9-,11+/m1/s1
InChIKeyRTYVVQPWOXGDPS-KOLCDFICSA-N
XLogP1.54
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-Isocyanoethanesulfonyl)-4-methylbenzene
CID 11052885
2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole
CID 46837862
p-Tolyl isocyanomethyl sulfone
CID 562852
(4S,5S)-5-ethyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 11821105
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 11121041
1-Ethyl-1-tosylmethyl isocyanide
CID 20467189
1-(1-Isocyanobut-3-ene-1-sulfonyl)-4-methylbenzene
CID 20471377
Tosyloxazoline
CID 22170067
1-Ethoxycarbonyl-1-tosylmethyl isocyanide
CID 53407215
N-[1-(4-methylphenyl)sulfonylpentyl]methanimine
CID 69931930
5-Methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 13790861
(4S,5S)-5-tert-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 11403281

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5R)-5-methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole (CID 640335) is (4S,5R)-5-methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5R)-5-methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5R)-5-methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole is Cc1ccc(S(=O)(=O)[C@@H]2N=CO[C@@H]2C)cc1.
What is the InChIKey of (4S,5R)-5-methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The InChIKey is RTYVVQPWOXGDPS-KOLCDFICSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-8-3-5-10(6-4-8)16(13,14)11-9(2)15-7-12-11/h3-7,9,11H,1-2H3/t9-,11+/m1/s1.
What are the key properties of (4S,5R)-5-methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
(4S,5R)-5-methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole has a molecular weight of 239.30 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 640335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).