[4-(phenylsulfanylmethyl)phenyl] 4-(2,2-dimethylpropoxy)butanoate

C22H28O3S — CID 164788857

IUPAC[4-(phenylsulfanylmethyl)phenyl] 4-(2,2-dimethylpropoxy)butanoate
SMILESCC(C)(C)COCCCC(=O)Oc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C22H28O3S/c1-22(2,3)17-24-15-7-10-21(23)25-19-13-11-18(12-14-19)16-26-20-8-5-4-6-9-20/h4-6,8-9,11-14H,7,10,15-17H2,1-3H3
InChIKeyHOYXEFOQNIBLCH-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.73
Rot. Bonds9

About [4-(phenylsulfanylmethyl)phenyl] 4-(2,2-dimethylpropoxy)butanoate

[4-(phenylsulfanylmethyl)phenyl] 4-(2,2-dimethylpropoxy)butanoate (PubChem CID 164788857) has the molecular formula C22H28O3S and a molecular weight of 372.53 g/mol. Its IUPAC name is [4-(phenylsulfanylmethyl)phenyl] 4-(2,2-dimethylpropoxy)butanoate.

Molecular Properties

Compound Name[4-(phenylsulfanylmethyl)phenyl] 4-(2,2-dimethylpropoxy)butanoate
PubChem CID164788857
Molecular FormulaC22H28O3S
Molecular Weight372.53 g/mol
Exact Mass372.18
IUPAC Name[4-(phenylsulfanylmethyl)phenyl] 4-(2,2-dimethylpropoxy)butanoate
SMILESCC(C)(C)COCCCC(=O)Oc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C22H28O3S/c1-22(2,3)17-24-15-7-10-21(23)25-19-13-11-18(12-14-19)16-26-20-8-5-4-6-9-20/h4-6,8-9,11-14H,7,10,15-17H2,1-3H3
InChIKeyHOYXEFOQNIBLCH-UHFFFAOYSA-N
XLogP5.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(phenylsulfanylmethyl)phenyl] 4-(2,2-dimethylpropoxy)butanoate?
The IUPAC name of [4-(phenylsulfanylmethyl)phenyl] 4-(2,2-dimethylpropoxy)butanoate (CID 164788857) is [4-(phenylsulfanylmethyl)phenyl] 4-(2,2-dimethylpropoxy)butanoate.
What is the SMILES notation for [4-(phenylsulfanylmethyl)phenyl] 4-(2,2-dimethylpropoxy)butanoate?
The canonical SMILES for [4-(phenylsulfanylmethyl)phenyl] 4-(2,2-dimethylpropoxy)butanoate is CC(C)(C)COCCCC(=O)Oc1ccc(CSc2ccccc2)cc1.
What is the InChIKey of [4-(phenylsulfanylmethyl)phenyl] 4-(2,2-dimethylpropoxy)butanoate?
The InChIKey is HOYXEFOQNIBLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3S/c1-22(2,3)17-24-15-7-10-21(23)25-19-13-11-18(12-14-19)16-26-20-8-5-4-6-9-20/h4-6,8-9,11-14H,7,10,15-17H2,1-3H3.
What are the key properties of [4-(phenylsulfanylmethyl)phenyl] 4-(2,2-dimethylpropoxy)butanoate?
[4-(phenylsulfanylmethyl)phenyl] 4-(2,2-dimethylpropoxy)butanoate has a molecular weight of 372.53 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenylsulfanylmethyl)phenyl] 4-(2,2-dimethylpropoxy)butanoate is sourced from PubChem (CID 164788857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).