3-chloro-N-(3,3-dibromoprop-2-enyl)-5-methyl-4-methylsulfanylaniline

C11H12Br2ClNS — CID 18725495

IUPAC3-chloro-N-(3,3-dibromoprop-2-enyl)-5-methyl-4-methylsulfanylaniline
SMILESCSc1c(C)cc(NCC=C(Br)Br)cc1Cl
InChIInChI=1S/C11H12Br2ClNS/c1-7-5-8(15-4-3-10(12)13)6-9(14)11(7)16-2/h3,5-6,15H,4H2,1-2H3
InChIKeyZNFNFSGIZOBJTE-UHFFFAOYSA-N
MW385.55 g/mol
LogP5.41
Rot. Bonds4

About 3-chloro-N-(3,3-dibromoprop-2-enyl)-5-methyl-4-methylsulfanylaniline

3-chloro-N-(3,3-dibromoprop-2-enyl)-5-methyl-4-methylsulfanylaniline (PubChem CID 18725495) has the molecular formula C11H12Br2ClNS and a molecular weight of 385.55 g/mol. Its IUPAC name is 3-chloro-N-(3,3-dibromoprop-2-enyl)-5-methyl-4-methylsulfanylaniline.

Molecular Properties

Compound Name3-chloro-N-(3,3-dibromoprop-2-enyl)-5-methyl-4-methylsulfanylaniline
PubChem CID18725495
Molecular FormulaC11H12Br2ClNS
Molecular Weight385.55 g/mol
Exact Mass382.87
IUPAC Name3-chloro-N-(3,3-dibromoprop-2-enyl)-5-methyl-4-methylsulfanylaniline
SMILESCSc1c(C)cc(NCC=C(Br)Br)cc1Cl
InChIInChI=1S/C11H12Br2ClNS/c1-7-5-8(15-4-3-10(12)13)6-9(14)11(7)16-2/h3,5-6,15H,4H2,1-2H3
InChIKeyZNFNFSGIZOBJTE-UHFFFAOYSA-N
XLogP5.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3,3-dibromoprop-2-enyl)-5-methyl-4-methylsulfanylaniline?
The IUPAC name of 3-chloro-N-(3,3-dibromoprop-2-enyl)-5-methyl-4-methylsulfanylaniline (CID 18725495) is 3-chloro-N-(3,3-dibromoprop-2-enyl)-5-methyl-4-methylsulfanylaniline.
What is the SMILES notation for 3-chloro-N-(3,3-dibromoprop-2-enyl)-5-methyl-4-methylsulfanylaniline?
The canonical SMILES for 3-chloro-N-(3,3-dibromoprop-2-enyl)-5-methyl-4-methylsulfanylaniline is CSc1c(C)cc(NCC=C(Br)Br)cc1Cl.
What is the InChIKey of 3-chloro-N-(3,3-dibromoprop-2-enyl)-5-methyl-4-methylsulfanylaniline?
The InChIKey is ZNFNFSGIZOBJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2ClNS/c1-7-5-8(15-4-3-10(12)13)6-9(14)11(7)16-2/h3,5-6,15H,4H2,1-2H3.
What are the key properties of 3-chloro-N-(3,3-dibromoprop-2-enyl)-5-methyl-4-methylsulfanylaniline?
3-chloro-N-(3,3-dibromoprop-2-enyl)-5-methyl-4-methylsulfanylaniline has a molecular weight of 385.55 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,3-dibromoprop-2-enyl)-5-methyl-4-methylsulfanylaniline is sourced from PubChem (CID 18725495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).