4-benzylsulfanyl-2-propan-2-yloxyaniline

C16H19NOS — CID 83002704

IUPAC4-benzylsulfanyl-2-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(SCc2ccccc2)ccc1N
InChIInChI=1S/C16H19NOS/c1-12(2)18-16-10-14(8-9-15(16)17)19-11-13-6-4-3-5-7-13/h3-10,12H,11,17H2,1-2H3
InChIKeyJISOGUCQKBEFAE-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.35
Rot. Bonds5

About 4-benzylsulfanyl-2-propan-2-yloxyaniline

4-benzylsulfanyl-2-propan-2-yloxyaniline (PubChem CID 83002704) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-propan-2-yloxyaniline.

Molecular Properties

Compound Name4-benzylsulfanyl-2-propan-2-yloxyaniline
PubChem CID83002704
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name4-benzylsulfanyl-2-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(SCc2ccccc2)ccc1N
InChIInChI=1S/C16H19NOS/c1-12(2)18-16-10-14(8-9-15(16)17)19-11-13-6-4-3-5-7-13/h3-10,12H,11,17H2,1-2H3
InChIKeyJISOGUCQKBEFAE-UHFFFAOYSA-N
XLogP4.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-benzylsulfanyl-2-propan-2-yloxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-propan-2-yloxyaniline?
The IUPAC name of 4-benzylsulfanyl-2-propan-2-yloxyaniline (CID 83002704) is 4-benzylsulfanyl-2-propan-2-yloxyaniline.
What is the SMILES notation for 4-benzylsulfanyl-2-propan-2-yloxyaniline?
The canonical SMILES for 4-benzylsulfanyl-2-propan-2-yloxyaniline is CC(C)Oc1cc(SCc2ccccc2)ccc1N.
What is the InChIKey of 4-benzylsulfanyl-2-propan-2-yloxyaniline?
The InChIKey is JISOGUCQKBEFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-12(2)18-16-10-14(8-9-15(16)17)19-11-13-6-4-3-5-7-13/h3-10,12H,11,17H2,1-2H3.
What are the key properties of 4-benzylsulfanyl-2-propan-2-yloxyaniline?
4-benzylsulfanyl-2-propan-2-yloxyaniline has a molecular weight of 273.40 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-propan-2-yloxyaniline is sourced from PubChem (CID 83002704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).