1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfinylmethyl]-2,4,6-trimethylphenyl]ethanone

C18H23NO3S — CID 56811728

IUPAC1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfinylmethyl]-2,4,6-trimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CS(=O)Cc2c(C)noc2C)c1C
InChIInChI=1S/C18H23NO3S/c1-10-7-11(2)18(14(5)20)12(3)16(10)8-23(21)9-17-13(4)19-22-15(17)6/h7H,8-9H2,1-6H3
InChIKeyDIWFQCVCFSAZEO-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.87
Rot. Bonds5

About 1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfinylmethyl]-2,4,6-trimethylphenyl]ethanone

1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfinylmethyl]-2,4,6-trimethylphenyl]ethanone (PubChem CID 56811728) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfinylmethyl]-2,4,6-trimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfinylmethyl]-2,4,6-trimethylphenyl]ethanone
PubChem CID56811728
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfinylmethyl]-2,4,6-trimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CS(=O)Cc2c(C)noc2C)c1C
InChIInChI=1S/C18H23NO3S/c1-10-7-11(2)18(14(5)20)12(3)16(10)8-23(21)9-17-13(4)19-22-15(17)6/h7H,8-9H2,1-6H3
InChIKeyDIWFQCVCFSAZEO-UHFFFAOYSA-N
XLogP3.87
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfinyl]ethanamine
CID 58684565
N-(2,4-difluorophenyl)-2-[(S)-(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfinyl]acetamide
CID 95599370
(3-acetyl-2,4,6-trimethylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463331
N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-4-methylphenyl]acetamide
CID 43739641
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-methylbenzoic acid
CID 82165950
(Z)-3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 97301415
1-[3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
CID 38134971
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]acetic acid
CID 83821117
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethylpropanamide
CID 60645997
2,6-dichloro-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]benzamide
CID 71865203
5-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylbenzamide
CID 102705730
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone
CID 82165506

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfinylmethyl]-2,4,6-trimethylphenyl]ethanone?
The IUPAC name of 1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfinylmethyl]-2,4,6-trimethylphenyl]ethanone (CID 56811728) is 1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfinylmethyl]-2,4,6-trimethylphenyl]ethanone.
What is the SMILES notation for 1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfinylmethyl]-2,4,6-trimethylphenyl]ethanone?
The canonical SMILES for 1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfinylmethyl]-2,4,6-trimethylphenyl]ethanone is CC(=O)c1c(C)cc(C)c(CS(=O)Cc2c(C)noc2C)c1C.
What is the InChIKey of 1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfinylmethyl]-2,4,6-trimethylphenyl]ethanone?
The InChIKey is DIWFQCVCFSAZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-10-7-11(2)18(14(5)20)12(3)16(10)8-23(21)9-17-13(4)19-22-15(17)6/h7H,8-9H2,1-6H3.
What are the key properties of 1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfinylmethyl]-2,4,6-trimethylphenyl]ethanone?
1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfinylmethyl]-2,4,6-trimethylphenyl]ethanone has a molecular weight of 333.45 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfinylmethyl]-2,4,6-trimethylphenyl]ethanone is sourced from PubChem (CID 56811728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).