3-bromo-2-ethenyl-N-methyl-5-methylsulfanylaniline

C10H12BrNS — CID 145493342

IUPAC3-bromo-2-ethenyl-N-methyl-5-methylsulfanylaniline
SMILESC=Cc1c(Br)cc(SC)cc1NC
InChIInChI=1S/C10H12BrNS/c1-4-8-9(11)5-7(13-3)6-10(8)12-2/h4-6,12H,1H2,2-3H3
InChIKeyYKWZKAOGJJEFSB-UHFFFAOYSA-N
MW258.18 g/mol
LogP3.86
Rot. Bonds3

About 3-bromo-2-ethenyl-N-methyl-5-methylsulfanylaniline

3-bromo-2-ethenyl-N-methyl-5-methylsulfanylaniline (PubChem CID 145493342) has the molecular formula C10H12BrNS and a molecular weight of 258.18 g/mol. Its IUPAC name is 3-bromo-2-ethenyl-N-methyl-5-methylsulfanylaniline.

Molecular Properties

Compound Name3-bromo-2-ethenyl-N-methyl-5-methylsulfanylaniline
PubChem CID145493342
Molecular FormulaC10H12BrNS
Molecular Weight258.18 g/mol
Exact Mass256.99
IUPAC Name3-bromo-2-ethenyl-N-methyl-5-methylsulfanylaniline
SMILESC=Cc1c(Br)cc(SC)cc1NC
InChIInChI=1S/C10H12BrNS/c1-4-8-9(11)5-7(13-3)6-10(8)12-2/h4-6,12H,1H2,2-3H3
InChIKeyYKWZKAOGJJEFSB-UHFFFAOYSA-N
XLogP3.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-ethenyl-N-methyl-5-methylsulfanylaniline?
The IUPAC name of 3-bromo-2-ethenyl-N-methyl-5-methylsulfanylaniline (CID 145493342) is 3-bromo-2-ethenyl-N-methyl-5-methylsulfanylaniline.
What is the SMILES notation for 3-bromo-2-ethenyl-N-methyl-5-methylsulfanylaniline?
The canonical SMILES for 3-bromo-2-ethenyl-N-methyl-5-methylsulfanylaniline is C=Cc1c(Br)cc(SC)cc1NC.
What is the InChIKey of 3-bromo-2-ethenyl-N-methyl-5-methylsulfanylaniline?
The InChIKey is YKWZKAOGJJEFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNS/c1-4-8-9(11)5-7(13-3)6-10(8)12-2/h4-6,12H,1H2,2-3H3.
What are the key properties of 3-bromo-2-ethenyl-N-methyl-5-methylsulfanylaniline?
3-bromo-2-ethenyl-N-methyl-5-methylsulfanylaniline has a molecular weight of 258.18 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-ethenyl-N-methyl-5-methylsulfanylaniline is sourced from PubChem (CID 145493342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).