4-butan-2-yl-2-phenylsulfanyl-4,5-dihydro-1,3-oxazole

C13H17NOS — CID 132508765

IUPAC4-butan-2-yl-2-phenylsulfanyl-4,5-dihydro-1,3-oxazole
SMILESCCC(C)C1COC(Sc2ccccc2)=N1
InChIInChI=1S/C13H17NOS/c1-3-10(2)12-9-15-13(14-12)16-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3
InChIKeyDVCODVHKQBONGD-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.58
Rot. Bonds3

About 4-butan-2-yl-2-phenylsulfanyl-4,5-dihydro-1,3-oxazole

4-butan-2-yl-2-phenylsulfanyl-4,5-dihydro-1,3-oxazole (PubChem CID 132508765) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 4-butan-2-yl-2-phenylsulfanyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-butan-2-yl-2-phenylsulfanyl-4,5-dihydro-1,3-oxazole
PubChem CID132508765
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name4-butan-2-yl-2-phenylsulfanyl-4,5-dihydro-1,3-oxazole
SMILESCCC(C)C1COC(Sc2ccccc2)=N1
InChIInChI=1S/C13H17NOS/c1-3-10(2)12-9-15-13(14-12)16-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3
InChIKeyDVCODVHKQBONGD-UHFFFAOYSA-N
XLogP3.58
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-butan-2-yl-2-phenylsulfanyl-4,5-dihydro-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-ethyl S-phenyl cyclohexylcarbonimidothioate
CID 146036169
2-(3,5-Difluorophenyl)sulfanyl-4-methyl-4,5-dihydro-1,3-oxazole
CID 132508771
4,4-Dimethyl-2-(phenylsulfanyl)-4,5-dihydro-1,3-oxazole
CID 13047578
2-Phenylsulfanyl-4,5-dihydro-1,3-oxazole
CID 19356306
2-(4-Methylphenyl)sulfanyl-4,5-dihydro-1,3-oxazole
CID 20781139
(4S)-4-tert-butyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole
CID 9992269
(4S)-2-(phenylsulfanylmethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10466612
(4S)-4-tert-butyl-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazole
CID 12165896
(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 100954889
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

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-phenylsulfanyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-butan-2-yl-2-phenylsulfanyl-4,5-dihydro-1,3-oxazole (CID 132508765) is 4-butan-2-yl-2-phenylsulfanyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-butan-2-yl-2-phenylsulfanyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-butan-2-yl-2-phenylsulfanyl-4,5-dihydro-1,3-oxazole is CCC(C)C1COC(Sc2ccccc2)=N1.
What is the InChIKey of 4-butan-2-yl-2-phenylsulfanyl-4,5-dihydro-1,3-oxazole?
The InChIKey is DVCODVHKQBONGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-3-10(2)12-9-15-13(14-12)16-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3.
What are the key properties of 4-butan-2-yl-2-phenylsulfanyl-4,5-dihydro-1,3-oxazole?
4-butan-2-yl-2-phenylsulfanyl-4,5-dihydro-1,3-oxazole has a molecular weight of 235.35 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-phenylsulfanyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 132508765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).