4-chloro-2-fluoro-5-prop-2-ynylsulfanylaniline

C9H7ClFNS — CID 13488953

IUPAC4-chloro-2-fluoro-5-prop-2-ynylsulfanylaniline
SMILESC#CCSc1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H7ClFNS/c1-2-3-13-9-5-8(12)7(11)4-6(9)10/h1,4-5H,3,12H2
InChIKeyWXBRAMGUPVDBAT-UHFFFAOYSA-N
MW215.68 g/mol
LogP2.79
Rot. Bonds2

About 4-chloro-2-fluoro-5-prop-2-ynylsulfanylaniline

4-chloro-2-fluoro-5-prop-2-ynylsulfanylaniline (PubChem CID 13488953) has the molecular formula C9H7ClFNS and a molecular weight of 215.68 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-prop-2-ynylsulfanylaniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-prop-2-ynylsulfanylaniline
PubChem CID13488953
Molecular FormulaC9H7ClFNS
Molecular Weight215.68 g/mol
Exact Mass215.00
IUPAC Name4-chloro-2-fluoro-5-prop-2-ynylsulfanylaniline
SMILESC#CCSc1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H7ClFNS/c1-2-3-13-9-5-8(12)7(11)4-6(9)10/h1,4-5H,3,12H2
InChIKeyWXBRAMGUPVDBAT-UHFFFAOYSA-N
XLogP2.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 52.79
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 4-chloro-2-fluoro-5-prop-2-ynylsulfanylaniline 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-chloro-2-fluoro-5-prop-2-ynylsulfanylaniline?
The IUPAC name of 4-chloro-2-fluoro-5-prop-2-ynylsulfanylaniline (CID 13488953) is 4-chloro-2-fluoro-5-prop-2-ynylsulfanylaniline.
What is the SMILES notation for 4-chloro-2-fluoro-5-prop-2-ynylsulfanylaniline?
The canonical SMILES for 4-chloro-2-fluoro-5-prop-2-ynylsulfanylaniline is C#CCSc1cc(N)c(F)cc1Cl.
What is the InChIKey of 4-chloro-2-fluoro-5-prop-2-ynylsulfanylaniline?
The InChIKey is WXBRAMGUPVDBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNS/c1-2-3-13-9-5-8(12)7(11)4-6(9)10/h1,4-5H,3,12H2.
What are the key properties of 4-chloro-2-fluoro-5-prop-2-ynylsulfanylaniline?
4-chloro-2-fluoro-5-prop-2-ynylsulfanylaniline has a molecular weight of 215.68 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-5-prop-2-ynylsulfanylaniline is sourced from PubChem (CID 13488953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).