3-ethoxy-5-phenylsulfanylaniline

C14H15NOS — CID 80737383

IUPAC3-ethoxy-5-phenylsulfanylaniline
SMILESCCOc1cc(N)cc(Sc2ccccc2)c1
InChIInChI=1S/C14H15NOS/c1-2-16-12-8-11(15)9-14(10-12)17-13-6-4-3-5-7-13/h3-10H,2,15H2,1H3
InChIKeyALCDWOTVSPHZDN-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.82
Rot. Bonds4

About 3-ethoxy-5-phenylsulfanylaniline

3-ethoxy-5-phenylsulfanylaniline (PubChem CID 80737383) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is 3-ethoxy-5-phenylsulfanylaniline.

Molecular Properties

Compound Name3-ethoxy-5-phenylsulfanylaniline
PubChem CID80737383
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name3-ethoxy-5-phenylsulfanylaniline
SMILESCCOc1cc(N)cc(Sc2ccccc2)c1
InChIInChI=1S/C14H15NOS/c1-2-16-12-8-11(15)9-14(10-12)17-13-6-4-3-5-7-13/h3-10H,2,15H2,1H3
InChIKeyALCDWOTVSPHZDN-UHFFFAOYSA-N
XLogP3.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-phenylsulfanylaniline?
The IUPAC name of 3-ethoxy-5-phenylsulfanylaniline (CID 80737383) is 3-ethoxy-5-phenylsulfanylaniline.
What is the SMILES notation for 3-ethoxy-5-phenylsulfanylaniline?
The canonical SMILES for 3-ethoxy-5-phenylsulfanylaniline is CCOc1cc(N)cc(Sc2ccccc2)c1.
What is the InChIKey of 3-ethoxy-5-phenylsulfanylaniline?
The InChIKey is ALCDWOTVSPHZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS/c1-2-16-12-8-11(15)9-14(10-12)17-13-6-4-3-5-7-13/h3-10H,2,15H2,1H3.
What are the key properties of 3-ethoxy-5-phenylsulfanylaniline?
3-ethoxy-5-phenylsulfanylaniline has a molecular weight of 245.35 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-phenylsulfanylaniline is sourced from PubChem (CID 80737383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).