4,4-dimethyl-2-phenylsulfanyl-5H-1,3-oxazole

C11H13NOS — CID 13047578

IUPAC4,4-dimethyl-2-phenylsulfanyl-5H-1,3-oxazole
SMILESCC1(C)COC(Sc2ccccc2)=N1
InChIInChI=1S/C11H13NOS/c1-11(2)8-13-10(12-11)14-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyAHRWLXYATHJEBN-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.94
Rot. Bonds1

About 4,4-dimethyl-2-phenylsulfanyl-5H-1,3-oxazole

4,4-dimethyl-2-phenylsulfanyl-5H-1,3-oxazole (PubChem CID 13047578) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 4,4-dimethyl-2-phenylsulfanyl-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-phenylsulfanyl-5H-1,3-oxazole
PubChem CID13047578
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name4,4-dimethyl-2-phenylsulfanyl-5H-1,3-oxazole
SMILESCC1(C)COC(Sc2ccccc2)=N1
InChIInChI=1S/C11H13NOS/c1-11(2)8-13-10(12-11)14-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyAHRWLXYATHJEBN-UHFFFAOYSA-N
XLogP2.94
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzylsulfanyl-4,4-dimethyl-5H-1,3-oxazole
CID 12276225
2-(3,5-Difluorophenyl)sulfanyl-4-methyl-4,5-dihydro-1,3-oxazole
CID 132508771
2-Phenylsulfanyl-4,5-dihydro-1,3-oxazole
CID 19356306
2-(4-Methylphenyl)sulfanyl-4,5-dihydro-1,3-oxazole
CID 20781139
2-ethyl-4-methyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole
CID 163754733
4-(Phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole
CID 173725036
4,4-dimethyl-2-(4-methylphenyl)sulfanyl-5H-1,3-oxazole
CID 13047579
Phenyl tert-butylcarbonochloridimidothioate
CID 13158176
4,4-dimethyl-2-(phenylsulfanylmethyl)-5H-1,3-oxazole
CID 13929822
4-Methyl-2-phenylsulfanyl-4,5-dihydro-1,3-oxazole
CID 132508763
2-Phenylsulfanyl-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 132508764
4-Butan-2-yl-2-phenylsulfanyl-4,5-dihydro-1,3-oxazole
CID 132508765

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-phenylsulfanyl-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-phenylsulfanyl-5H-1,3-oxazole (CID 13047578) is 4,4-dimethyl-2-phenylsulfanyl-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-phenylsulfanyl-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-phenylsulfanyl-5H-1,3-oxazole is CC1(C)COC(Sc2ccccc2)=N1.
What is the InChIKey of 4,4-dimethyl-2-phenylsulfanyl-5H-1,3-oxazole?
The InChIKey is AHRWLXYATHJEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-11(2)8-13-10(12-11)14-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of 4,4-dimethyl-2-phenylsulfanyl-5H-1,3-oxazole?
4,4-dimethyl-2-phenylsulfanyl-5H-1,3-oxazole has a molecular weight of 207.30 g/mol, XLogP of 2.94, 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-phenylsulfanyl-5H-1,3-oxazole is sourced from PubChem (CID 13047578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).