4-chloro-2-fluoro-5-prop-2-enylsulfanylaniline

C9H9ClFNS — CID 13488954

IUPAC4-chloro-2-fluoro-5-prop-2-enylsulfanylaniline
SMILESC=CCSc1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H9ClFNS/c1-2-3-13-9-5-8(12)7(11)4-6(9)10/h2,4-5H,1,3,12H2
InChIKeyAKEQAHNDYWNKKO-UHFFFAOYSA-N
MW217.70 g/mol
LogP3.34
Rot. Bonds3

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

4-chloro-2-fluoro-5-prop-2-enylsulfanylaniline (PubChem CID 13488954) has the molecular formula C9H9ClFNS and a molecular weight of 217.70 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-prop-2-enylsulfanylaniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-prop-2-enylsulfanylaniline
PubChem CID13488954
Molecular FormulaC9H9ClFNS
Molecular Weight217.70 g/mol
Exact Mass217.01
IUPAC Name4-chloro-2-fluoro-5-prop-2-enylsulfanylaniline
SMILESC=CCSc1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H9ClFNS/c1-2-3-13-9-5-8(12)7(11)4-6(9)10/h2,4-5H,1,3,12H2
InChIKeyAKEQAHNDYWNKKO-UHFFFAOYSA-N
XLogP3.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-5-prop-2-enylsulfanylaniline?
The IUPAC name of 4-chloro-2-fluoro-5-prop-2-enylsulfanylaniline (CID 13488954) is 4-chloro-2-fluoro-5-prop-2-enylsulfanylaniline.
What is the SMILES notation for 4-chloro-2-fluoro-5-prop-2-enylsulfanylaniline?
The canonical SMILES for 4-chloro-2-fluoro-5-prop-2-enylsulfanylaniline is C=CCSc1cc(N)c(F)cc1Cl.
What is the InChIKey of 4-chloro-2-fluoro-5-prop-2-enylsulfanylaniline?
The InChIKey is AKEQAHNDYWNKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNS/c1-2-3-13-9-5-8(12)7(11)4-6(9)10/h2,4-5H,1,3,12H2.
What are the key properties of 4-chloro-2-fluoro-5-prop-2-enylsulfanylaniline?
4-chloro-2-fluoro-5-prop-2-enylsulfanylaniline has a molecular weight of 217.70 g/mol, XLogP of 3.34, 3 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-enylsulfanylaniline is sourced from PubChem (CID 13488954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).