2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline

C9H9BrClNS — CID 60872440

IUPAC2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline
SMILESC=C(Br)CSc1c(N)cccc1Cl
InChIInChI=1S/C9H9BrClNS/c1-6(10)5-13-9-7(11)3-2-4-8(9)12/h2-4H,1,5,12H2
InChIKeyLCIZMXQXCANXIZ-UHFFFAOYSA-N
MW278.60 g/mol
LogP3.92
Rot. Bonds3

About 2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline

2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline (PubChem CID 60872440) has the molecular formula C9H9BrClNS and a molecular weight of 278.60 g/mol. Its IUPAC name is 2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline.

Molecular Properties

Compound Name2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline
PubChem CID60872440
Molecular FormulaC9H9BrClNS
Molecular Weight278.60 g/mol
Exact Mass276.93
IUPAC Name2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline
SMILESC=C(Br)CSc1c(N)cccc1Cl
InChIInChI=1S/C9H9BrClNS/c1-6(10)5-13-9-7(11)3-2-4-8(9)12/h2-4H,1,5,12H2
InChIKeyLCIZMXQXCANXIZ-UHFFFAOYSA-N
XLogP3.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.60
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline?
The IUPAC name of 2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline (CID 60872440) is 2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline.
What is the SMILES notation for 2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline?
The canonical SMILES for 2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline is C=C(Br)CSc1c(N)cccc1Cl.
What is the InChIKey of 2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline?
The InChIKey is LCIZMXQXCANXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNS/c1-6(10)5-13-9-7(11)3-2-4-8(9)12/h2-4H,1,5,12H2.
What are the key properties of 2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline?
2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline has a molecular weight of 278.60 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline is sourced from PubChem (CID 60872440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).