3-ethynyl-2-phenylsulfanylaniline

C14H11NS — CID 54107954

IUPAC3-ethynyl-2-phenylsulfanylaniline
SMILESC#Cc1cccc(N)c1Sc1ccccc1
InChIInChI=1S/C14H11NS/c1-2-11-7-6-10-13(15)14(11)16-12-8-4-3-5-9-12/h1,3-10H,15H2
InChIKeyNFCCTBGEVAXTBD-UHFFFAOYSA-N
MW225.32 g/mol
LogP3.40
Rot. Bonds2

About 3-ethynyl-2-phenylsulfanylaniline

3-ethynyl-2-phenylsulfanylaniline (PubChem CID 54107954) has the molecular formula C14H11NS and a molecular weight of 225.32 g/mol. Its IUPAC name is 3-ethynyl-2-phenylsulfanylaniline.

Molecular Properties

Compound Name3-ethynyl-2-phenylsulfanylaniline
PubChem CID54107954
Molecular FormulaC14H11NS
Molecular Weight225.32 g/mol
Exact Mass225.06
IUPAC Name3-ethynyl-2-phenylsulfanylaniline
SMILESC#Cc1cccc(N)c1Sc1ccccc1
InChIInChI=1S/C14H11NS/c1-2-11-7-6-10-13(15)14(11)16-12-8-4-3-5-9-12/h1,3-10H,15H2
InChIKeyNFCCTBGEVAXTBD-UHFFFAOYSA-N
XLogP3.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethynyl-2-phenylsulfanylaniline 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 3-ethynyl-2-phenylsulfanylaniline?
The IUPAC name of 3-ethynyl-2-phenylsulfanylaniline (CID 54107954) is 3-ethynyl-2-phenylsulfanylaniline.
What is the SMILES notation for 3-ethynyl-2-phenylsulfanylaniline?
The canonical SMILES for 3-ethynyl-2-phenylsulfanylaniline is C#Cc1cccc(N)c1Sc1ccccc1.
What is the InChIKey of 3-ethynyl-2-phenylsulfanylaniline?
The InChIKey is NFCCTBGEVAXTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS/c1-2-11-7-6-10-13(15)14(11)16-12-8-4-3-5-9-12/h1,3-10H,15H2.
What are the key properties of 3-ethynyl-2-phenylsulfanylaniline?
3-ethynyl-2-phenylsulfanylaniline has a molecular weight of 225.32 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2-phenylsulfanylaniline is sourced from PubChem (CID 54107954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).