3,5-dichloro-N-(3,3-dichloroprop-2-enyl)-4-methylsulfanylaniline

C10H9Cl4NS — CID 18725480

IUPAC3,5-dichloro-N-(3,3-dichloroprop-2-enyl)-4-methylsulfanylaniline
SMILESCSc1c(Cl)cc(NCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C10H9Cl4NS/c1-16-10-7(11)4-6(5-8(10)12)15-3-2-9(13)14/h2,4-5,15H,3H2,1H3
InChIKeyRLZTXVQWGXDIJL-UHFFFAOYSA-N
MW317.07 g/mol
LogP5.45
Rot. Bonds4

About 3,5-dichloro-N-(3,3-dichloroprop-2-enyl)-4-methylsulfanylaniline

3,5-dichloro-N-(3,3-dichloroprop-2-enyl)-4-methylsulfanylaniline (PubChem CID 18725480) has the molecular formula C10H9Cl4NS and a molecular weight of 317.07 g/mol. Its IUPAC name is 3,5-dichloro-N-(3,3-dichloroprop-2-enyl)-4-methylsulfanylaniline.

Molecular Properties

Compound Name3,5-dichloro-N-(3,3-dichloroprop-2-enyl)-4-methylsulfanylaniline
PubChem CID18725480
Molecular FormulaC10H9Cl4NS
Molecular Weight317.07 g/mol
Exact Mass314.92
IUPAC Name3,5-dichloro-N-(3,3-dichloroprop-2-enyl)-4-methylsulfanylaniline
SMILESCSc1c(Cl)cc(NCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C10H9Cl4NS/c1-16-10-7(11)4-6(5-8(10)12)15-3-2-9(13)14/h2,4-5,15H,3H2,1H3
InChIKeyRLZTXVQWGXDIJL-UHFFFAOYSA-N
XLogP5.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.07
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(3,3-dichloroprop-2-enyl)-4-methylsulfanylaniline?
The IUPAC name of 3,5-dichloro-N-(3,3-dichloroprop-2-enyl)-4-methylsulfanylaniline (CID 18725480) is 3,5-dichloro-N-(3,3-dichloroprop-2-enyl)-4-methylsulfanylaniline.
What is the SMILES notation for 3,5-dichloro-N-(3,3-dichloroprop-2-enyl)-4-methylsulfanylaniline?
The canonical SMILES for 3,5-dichloro-N-(3,3-dichloroprop-2-enyl)-4-methylsulfanylaniline is CSc1c(Cl)cc(NCC=C(Cl)Cl)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-(3,3-dichloroprop-2-enyl)-4-methylsulfanylaniline?
The InChIKey is RLZTXVQWGXDIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl4NS/c1-16-10-7(11)4-6(5-8(10)12)15-3-2-9(13)14/h2,4-5,15H,3H2,1H3.
What are the key properties of 3,5-dichloro-N-(3,3-dichloroprop-2-enyl)-4-methylsulfanylaniline?
3,5-dichloro-N-(3,3-dichloroprop-2-enyl)-4-methylsulfanylaniline has a molecular weight of 317.07 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(3,3-dichloroprop-2-enyl)-4-methylsulfanylaniline is sourced from PubChem (CID 18725480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).