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

C18H21NO2S — CID 91607572

IUPAC[4-[3-(butylamino)phenyl]sulfanylphenyl] acetate
SMILESCCCCNc1cccc(Sc2ccc(OC(C)=O)cc2)c1
InChIInChI=1S/C18H21NO2S/c1-3-4-12-19-15-6-5-7-18(13-15)22-17-10-8-16(9-11-17)21-14(2)20/h5-11,13,19H,3-4,12H2,1-2H3
InChIKeyPXPHHLUGNKLPNU-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.98
Rot. Bonds7

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

[4-[3-(butylamino)phenyl]sulfanylphenyl] acetate (PubChem CID 91607572) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is [4-[3-(butylamino)phenyl]sulfanylphenyl] acetate.

Molecular Properties

Compound Name[4-[3-(butylamino)phenyl]sulfanylphenyl] acetate
PubChem CID91607572
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name[4-[3-(butylamino)phenyl]sulfanylphenyl] acetate
SMILESCCCCNc1cccc(Sc2ccc(OC(C)=O)cc2)c1
InChIInChI=1S/C18H21NO2S/c1-3-4-12-19-15-6-5-7-18(13-15)22-17-10-8-16(9-11-17)21-14(2)20/h5-11,13,19H,3-4,12H2,1-2H3
InChIKeyPXPHHLUGNKLPNU-UHFFFAOYSA-N
XLogP4.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.98
H-Bond Donors ≤ 51
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-[3-(butylamino)phenyl]sulfanylphenyl] acetate?
The IUPAC name of [4-[3-(butylamino)phenyl]sulfanylphenyl] acetate (CID 91607572) is [4-[3-(butylamino)phenyl]sulfanylphenyl] acetate.
What is the SMILES notation for [4-[3-(butylamino)phenyl]sulfanylphenyl] acetate?
The canonical SMILES for [4-[3-(butylamino)phenyl]sulfanylphenyl] acetate is CCCCNc1cccc(Sc2ccc(OC(C)=O)cc2)c1.
What is the InChIKey of [4-[3-(butylamino)phenyl]sulfanylphenyl] acetate?
The InChIKey is PXPHHLUGNKLPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-3-4-12-19-15-6-5-7-18(13-15)22-17-10-8-16(9-11-17)21-14(2)20/h5-11,13,19H,3-4,12H2,1-2H3.
What are the key properties of [4-[3-(butylamino)phenyl]sulfanylphenyl] acetate?
[4-[3-(butylamino)phenyl]sulfanylphenyl] acetate has a molecular weight of 315.44 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(butylamino)phenyl]sulfanylphenyl] acetate is sourced from PubChem (CID 91607572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).