S-(4-phenoxyphenyl) 2,3-dimethylbutanethioate

C18H20O2S — CID 147248202

IUPACS-(4-phenoxyphenyl) 2,3-dimethylbutanethioate
SMILESCC(C)C(C)C(=O)Sc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H20O2S/c1-13(2)14(3)18(19)21-17-11-9-16(10-12-17)20-15-7-5-4-6-8-15/h4-14H,1-3H3
InChIKeyCMDLIFNCTIMJLQ-UHFFFAOYSA-N
MW300.42 g/mol
LogP5.39
Rot. Bonds5

About S-(4-phenoxyphenyl) 2,3-dimethylbutanethioate

S-(4-phenoxyphenyl) 2,3-dimethylbutanethioate (PubChem CID 147248202) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is S-(4-phenoxyphenyl) 2,3-dimethylbutanethioate.

Molecular Properties

Compound NameS-(4-phenoxyphenyl) 2,3-dimethylbutanethioate
PubChem CID147248202
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC NameS-(4-phenoxyphenyl) 2,3-dimethylbutanethioate
SMILESCC(C)C(C)C(=O)Sc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H20O2S/c1-13(2)14(3)18(19)21-17-11-9-16(10-12-17)20-15-7-5-4-6-8-15/h4-14H,1-3H3
InChIKeyCMDLIFNCTIMJLQ-UHFFFAOYSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.42
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(4-benzoylphenyl) 2,3-dimethylbutanethioate
CID 144560544
S-(4-formylphenyl) 2,3-dimethylbutanethioate;toluene
CID 144561438
methyl (4-phenoxyphenyl) carbonate
CID 19704468
S-phenyl (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101145099
2-(4-phenoxyphenyl)propanoic acid
CID 527817
(2R)-N-(4-phenoxyphenyl)-2-phenylsulfanylpropanamide
CID 875522
1-hydroxysulfanyl-4-phenoxybenzene
CID 140545785
(2S)-2-(4-methoxyphenyl)sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 92676279
phenoxybenzene;N-phenylacetamide
CID 174350344
1-(1-hydroxyethylsulfanyl)ethanol;phenoxybenzene
CID 21117107
phenoxybenzene;phenyl acetate
CID 159251324
2-oxo-N-(4-phenoxyphenyl)propanamide
CID 115175317

Frequently Asked Questions

What is the IUPAC name of S-(4-phenoxyphenyl) 2,3-dimethylbutanethioate?
The IUPAC name of S-(4-phenoxyphenyl) 2,3-dimethylbutanethioate (CID 147248202) is S-(4-phenoxyphenyl) 2,3-dimethylbutanethioate.
What is the SMILES notation for S-(4-phenoxyphenyl) 2,3-dimethylbutanethioate?
The canonical SMILES for S-(4-phenoxyphenyl) 2,3-dimethylbutanethioate is CC(C)C(C)C(=O)Sc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of S-(4-phenoxyphenyl) 2,3-dimethylbutanethioate?
The InChIKey is CMDLIFNCTIMJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-13(2)14(3)18(19)21-17-11-9-16(10-12-17)20-15-7-5-4-6-8-15/h4-14H,1-3H3.
What are the key properties of S-(4-phenoxyphenyl) 2,3-dimethylbutanethioate?
S-(4-phenoxyphenyl) 2,3-dimethylbutanethioate has a molecular weight of 300.42 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-phenoxyphenyl) 2,3-dimethylbutanethioate is sourced from PubChem (CID 147248202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).