1-(4-bromo-2-methylsulfanylphenyl)-N-methylmethanamine

C9H12BrNS — CID 63813737

IUPAC1-(4-bromo-2-methylsulfanylphenyl)-N-methylmethanamine
SMILESCNCc1ccc(Br)cc1SC
InChIInChI=1S/C9H12BrNS/c1-11-6-7-3-4-8(10)5-9(7)12-2/h3-5,11H,6H2,1-2H3
InChIKeyMZVVVLZSYUILFO-UHFFFAOYSA-N
MW246.17 g/mol
LogP2.89
Rot. Bonds3

About 1-(4-bromo-2-methylsulfanylphenyl)-N-methylmethanamine

1-(4-bromo-2-methylsulfanylphenyl)-N-methylmethanamine (PubChem CID 63813737) has the molecular formula C9H12BrNS and a molecular weight of 246.17 g/mol. Its IUPAC name is 1-(4-bromo-2-methylsulfanylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-methylsulfanylphenyl)-N-methylmethanamine
PubChem CID63813737
Molecular FormulaC9H12BrNS
Molecular Weight246.17 g/mol
Exact Mass244.99
IUPAC Name1-(4-bromo-2-methylsulfanylphenyl)-N-methylmethanamine
SMILESCNCc1ccc(Br)cc1SC
InChIInChI=1S/C9H12BrNS/c1-11-6-7-3-4-8(10)5-9(7)12-2/h3-5,11H,6H2,1-2H3
InChIKeyMZVVVLZSYUILFO-UHFFFAOYSA-N
XLogP2.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylsulfanylphenyl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-2-methylsulfanylphenyl)-N-methylmethanamine (CID 63813737) is 1-(4-bromo-2-methylsulfanylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-2-methylsulfanylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-2-methylsulfanylphenyl)-N-methylmethanamine is CNCc1ccc(Br)cc1SC.
What is the InChIKey of 1-(4-bromo-2-methylsulfanylphenyl)-N-methylmethanamine?
The InChIKey is MZVVVLZSYUILFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNS/c1-11-6-7-3-4-8(10)5-9(7)12-2/h3-5,11H,6H2,1-2H3.
What are the key properties of 1-(4-bromo-2-methylsulfanylphenyl)-N-methylmethanamine?
1-(4-bromo-2-methylsulfanylphenyl)-N-methylmethanamine has a molecular weight of 246.17 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylsulfanylphenyl)-N-methylmethanamine is sourced from PubChem (CID 63813737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).