4-tert-butyl-3-phenylsulfanyloxetan-2-one

C13H16O2S — CID 12552473

IUPAC4-tert-butyl-3-phenylsulfanyloxetan-2-one
SMILESCC(C)(C)C1OC(=O)C1Sc1ccccc1
InChIInChI=1S/C13H16O2S/c1-13(2,3)11-10(12(14)15-11)16-9-7-5-4-6-8-9/h4-8,10-11H,1-3H3
InChIKeyLFPBFPAPMAEBLK-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.12
Rot. Bonds2

About 4-tert-butyl-3-phenylsulfanyloxetan-2-one

4-tert-butyl-3-phenylsulfanyloxetan-2-one (PubChem CID 12552473) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-tert-butyl-3-phenylsulfanyloxetan-2-one.

Molecular Properties

Compound Name4-tert-butyl-3-phenylsulfanyloxetan-2-one
PubChem CID12552473
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name4-tert-butyl-3-phenylsulfanyloxetan-2-one
SMILESCC(C)(C)C1OC(=O)C1Sc1ccccc1
InChIInChI=1S/C13H16O2S/c1-13(2,3)11-10(12(14)15-11)16-9-7-5-4-6-8-9/h4-8,10-11H,1-3H3
InChIKeyLFPBFPAPMAEBLK-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze 4-tert-butyl-3-phenylsulfanyloxetan-2-one 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

ethyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate
CID 101262822
4-methyl-3-phenylsulfanyloxan-2-one
CID 14862270
3-methyl-5-phenylsulfanyloxolane-2,4-dione
CID 121217010
(3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one
CID 15885264
3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one
CID 140674094
(4S)-4-methyl-5-phenylsulfanyl-1,3-oxazolidin-2-one
CID 131075728
(4S,5S)-4-methyl-5-phenylsulfanyl-1,3-oxazolidin-2-one
CID 14237750
4-tert-butyl-3-methyloxetan-2-one
CID 13024580
(3R,4S)-4-tert-butyl-3-methyloxetan-2-one
CID 13024582
(3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one
CID 56998700
(3S)-5-hydroxy-3-phenylsulfanyloxolan-2-one
CID 131853660
(4S,5R)-5-tert-butyl-4-phenyl-1,3-oxazolidin-2-one
CID 22214859

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-phenylsulfanyloxetan-2-one?
The IUPAC name of 4-tert-butyl-3-phenylsulfanyloxetan-2-one (CID 12552473) is 4-tert-butyl-3-phenylsulfanyloxetan-2-one.
What is the SMILES notation for 4-tert-butyl-3-phenylsulfanyloxetan-2-one?
The canonical SMILES for 4-tert-butyl-3-phenylsulfanyloxetan-2-one is CC(C)(C)C1OC(=O)C1Sc1ccccc1.
What is the InChIKey of 4-tert-butyl-3-phenylsulfanyloxetan-2-one?
The InChIKey is LFPBFPAPMAEBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-13(2,3)11-10(12(14)15-11)16-9-7-5-4-6-8-9/h4-8,10-11H,1-3H3.
What are the key properties of 4-tert-butyl-3-phenylsulfanyloxetan-2-one?
4-tert-butyl-3-phenylsulfanyloxetan-2-one has a molecular weight of 236.34 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-phenylsulfanyloxetan-2-one is sourced from PubChem (CID 12552473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).