4,4-dimethyl-2-(4-methylphenyl)sulfanyl-5H-1,3-oxazole

C12H15NOS — CID 13047579

IUPAC4,4-dimethyl-2-(4-methylphenyl)sulfanyl-5H-1,3-oxazole
SMILESCc1ccc(SC2=NC(C)(C)CO2)cc1
InChIInChI=1S/C12H15NOS/c1-9-4-6-10(7-5-9)15-11-13-12(2,3)8-14-11/h4-7H,8H2,1-3H3
InChIKeyPDMADNMDWKAWEE-UHFFFAOYSA-N
MW221.33 g/mol
LogP3.25
Rot. Bonds1

About 4,4-dimethyl-2-(4-methylphenyl)sulfanyl-5H-1,3-oxazole

4,4-dimethyl-2-(4-methylphenyl)sulfanyl-5H-1,3-oxazole (PubChem CID 13047579) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 4,4-dimethyl-2-(4-methylphenyl)sulfanyl-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-(4-methylphenyl)sulfanyl-5H-1,3-oxazole
PubChem CID13047579
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name4,4-dimethyl-2-(4-methylphenyl)sulfanyl-5H-1,3-oxazole
SMILESCc1ccc(SC2=NC(C)(C)CO2)cc1
InChIInChI=1S/C12H15NOS/c1-9-4-6-10(7-5-9)15-11-13-12(2,3)8-14-11/h4-7H,8H2,1-3H3
InChIKeyPDMADNMDWKAWEE-UHFFFAOYSA-N
XLogP3.25
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Benzylsulfanyl-4,5-dihydro-1,3-oxazole
CID 14269241
Tosyloxazoline
CID 22170067
2-benzylsulfanyl-4,4-dimethyl-5H-1,3-oxazole
CID 12276225
(4R)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-oxazole
CID 134854674
4,4-dimethyl-2-(p-tolylsulfinylmethyl)-5H-oxazole
CID 342715
4,4-Dimethyl-2-(phenylsulfanyl)-4,5-dihydro-1,3-oxazole
CID 13047578
2-(4-Methylphenyl)sulfanyl-4,5-dihydro-1,3-oxazole
CID 20781139
methyl N-ethenyl-1-(4-methylphenyl)sulfanylmethanimidate
CID 142096261
(4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10824532
2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole
CID 10956014
(4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1,3-oxazole
CID 11264240
2-[2-(4-Methylphenyl)sulfinylpropan-2-yl]-4,5-dihydro-1,3-oxazole
CID 16721282

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(4-methylphenyl)sulfanyl-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-(4-methylphenyl)sulfanyl-5H-1,3-oxazole (CID 13047579) is 4,4-dimethyl-2-(4-methylphenyl)sulfanyl-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-(4-methylphenyl)sulfanyl-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-(4-methylphenyl)sulfanyl-5H-1,3-oxazole is Cc1ccc(SC2=NC(C)(C)CO2)cc1.
What is the InChIKey of 4,4-dimethyl-2-(4-methylphenyl)sulfanyl-5H-1,3-oxazole?
The InChIKey is PDMADNMDWKAWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-9-4-6-10(7-5-9)15-11-13-12(2,3)8-14-11/h4-7H,8H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-(4-methylphenyl)sulfanyl-5H-1,3-oxazole?
4,4-dimethyl-2-(4-methylphenyl)sulfanyl-5H-1,3-oxazole has a molecular weight of 221.33 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(4-methylphenyl)sulfanyl-5H-1,3-oxazole is sourced from PubChem (CID 13047579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).