[4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate

C22H29NO2S — CID 91374265

IUPAC[4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate
SMILESCCCCN(CCCC)c1cccc(Sc2ccc(OC(C)=O)cc2)c1
InChIInChI=1S/C22H29NO2S/c1-4-6-15-23(16-7-5-2)19-9-8-10-22(17-19)26-21-13-11-20(12-14-21)25-18(3)24/h8-14,17H,4-7,15-16H2,1-3H3
InChIKeyFKHSAUQDBFCHGX-UHFFFAOYSA-N
MW371.55 g/mol
LogP6.17
Rot. Bonds10

About [4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate

[4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate (PubChem CID 91374265) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is [4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate.

Molecular Properties

Compound Name[4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate
PubChem CID91374265
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name[4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate
SMILESCCCCN(CCCC)c1cccc(Sc2ccc(OC(C)=O)cc2)c1
InChIInChI=1S/C22H29NO2S/c1-4-6-15-23(16-7-5-2)19-9-8-10-22(17-19)26-21-13-11-20(12-14-21)25-18(3)24/h8-14,17H,4-7,15-16H2,1-3H3
InChIKeyFKHSAUQDBFCHGX-UHFFFAOYSA-N
XLogP6.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate?
The IUPAC name of [4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate (CID 91374265) is [4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate.
What is the SMILES notation for [4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate?
The canonical SMILES for [4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate is CCCCN(CCCC)c1cccc(Sc2ccc(OC(C)=O)cc2)c1.
What is the InChIKey of [4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate?
The InChIKey is FKHSAUQDBFCHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-4-6-15-23(16-7-5-2)19-9-8-10-22(17-19)26-21-13-11-20(12-14-21)25-18(3)24/h8-14,17H,4-7,15-16H2,1-3H3.
What are the key properties of [4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate?
[4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate has a molecular weight of 371.55 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate is sourced from PubChem (CID 91374265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).