2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,5-dimethylphenyl)ethanol

C16H21NO4S — CID 111472429

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,5-dimethylphenyl)ethanol
SMILESCc1cc(C)cc(C(O)CS(=O)(=O)Cc2c(C)noc2C)c1
InChIInChI=1S/C16H21NO4S/c1-10-5-11(2)7-14(6-10)16(18)9-22(19,20)8-15-12(3)17-21-13(15)4/h5-7,16,18H,8-9H2,1-4H3
InChIKeyUNUYMNJONZTNLK-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.56
Rot. Bonds5

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,5-dimethylphenyl)ethanol

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,5-dimethylphenyl)ethanol (PubChem CID 111472429) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,5-dimethylphenyl)ethanol.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,5-dimethylphenyl)ethanol
PubChem CID111472429
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,5-dimethylphenyl)ethanol
SMILESCc1cc(C)cc(C(O)CS(=O)(=O)Cc2c(C)noc2C)c1
InChIInChI=1S/C16H21NO4S/c1-10-5-11(2)7-14(6-10)16(18)9-22(19,20)8-15-12(3)17-21-13(15)4/h5-7,16,18H,8-9H2,1-4H3
InChIKeyUNUYMNJONZTNLK-UHFFFAOYSA-N
XLogP2.56
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,4-dimethylphenyl)ethanol
CID 95197515
1-(2-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]ethanol
CID 47559752
1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol
CID 110005773
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-N,N-di(propan-2-yl)acetamide
CID 86923030
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1S)-1-(3,5-dimethylphenyl)ethyl]urea
CID 95615935
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]propanoic acid
CID 82180799
1-(3,5-dimethylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfonylethanol
CID 111472416
1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol
CID 111472427
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid
CID 94805166
2-[(3,5-dimethylphenyl)methylsulfonyl]-1-(2-fluorophenyl)ethanol
CID 110905376
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]ethoxy]ethanamine
CID 82181181
1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-5-methylphenyl]ethanol
CID 43505265

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,5-dimethylphenyl)ethanol?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,5-dimethylphenyl)ethanol (CID 111472429) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,5-dimethylphenyl)ethanol.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,5-dimethylphenyl)ethanol?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,5-dimethylphenyl)ethanol is Cc1cc(C)cc(C(O)CS(=O)(=O)Cc2c(C)noc2C)c1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,5-dimethylphenyl)ethanol?
The InChIKey is UNUYMNJONZTNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-10-5-11(2)7-14(6-10)16(18)9-22(19,20)8-15-12(3)17-21-13(15)4/h5-7,16,18H,8-9H2,1-4H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,5-dimethylphenyl)ethanol?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,5-dimethylphenyl)ethanol has a molecular weight of 323.41 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,5-dimethylphenyl)ethanol is sourced from PubChem (CID 111472429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).