5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one

C11H11NO2S — CID 13279314

IUPAC5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one
SMILESCc1ccc(SCc2cc(=O)[nH]o2)cc1
InChIInChI=1S/C11H11NO2S/c1-8-2-4-10(5-3-8)15-7-9-6-11(13)12-14-9/h2-6H,7H2,1H3,(H,12,13)
InChIKeyYAMFAFZXWGDRQF-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.57
Rot. Bonds3

About 5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one

5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one (PubChem CID 13279314) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one
PubChem CID13279314
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one
SMILESCc1ccc(SCc2cc(=O)[nH]o2)cc1
InChIInChI=1S/C11H11NO2S/c1-8-2-4-10(5-3-8)15-7-9-6-11(13)12-14-9/h2-6H,7H2,1H3,(H,12,13)
InChIKeyYAMFAFZXWGDRQF-UHFFFAOYSA-N
XLogP2.57
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
CID 16528189
4-hydroxy-6-[(4-methylphenyl)sulfanylmethyl]-3-(2,4,6-trimethylphenyl)pyran-2-one
CID 118410055
1-chloro-4-[(4-methylphenyl)sulfanylmethyl]benzene
CID 11701538
1-benzylsulfanyl-4-methylbenzene
CID 10940369
3-[(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one
CID 95656335
1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene
CID 146617256
2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline
CID 115558316
1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene
CID 71336749
ethane;1-ethylsulfanyl-4-methylbenzene
CID 142940651
2-[(4-methylphenyl)sulfanylmethyl]benzene-1,3-diol
CID 10538397
[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanamine
CID 43530260
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CID 43416917

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one (CID 13279314) is 5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one is Cc1ccc(SCc2cc(=O)[nH]o2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one?
The InChIKey is YAMFAFZXWGDRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-8-2-4-10(5-3-8)15-7-9-6-11(13)12-14-9/h2-6H,7H2,1H3,(H,12,13).
What are the key properties of 5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one?
5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one has a molecular weight of 221.28 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one is sourced from PubChem (CID 13279314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).