3-bromo-4-(methylsulfanylmethyl)aniline

C8H10BrNS — CID 61024373

IUPAC3-bromo-4-(methylsulfanylmethyl)aniline
SMILESCSCc1ccc(N)cc1Br
InChIInChI=1S/C8H10BrNS/c1-11-5-6-2-3-7(10)4-8(6)9/h2-4H,5,10H2,1H3
InChIKeyZUJCEESBEZTTJU-UHFFFAOYSA-N
MW232.15 g/mol
LogP2.89
Rot. Bonds2

About 3-bromo-4-(methylsulfanylmethyl)aniline

3-bromo-4-(methylsulfanylmethyl)aniline (PubChem CID 61024373) has the molecular formula C8H10BrNS and a molecular weight of 232.15 g/mol. Its IUPAC name is 3-bromo-4-(methylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(methylsulfanylmethyl)aniline
PubChem CID61024373
Molecular FormulaC8H10BrNS
Molecular Weight232.15 g/mol
Exact Mass230.97
IUPAC Name3-bromo-4-(methylsulfanylmethyl)aniline
SMILESCSCc1ccc(N)cc1Br
InChIInChI=1S/C8H10BrNS/c1-11-5-6-2-3-7(10)4-8(6)9/h2-4H,5,10H2,1H3
InChIKeyZUJCEESBEZTTJU-UHFFFAOYSA-N
XLogP2.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.15
LogP ≤ 52.89
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 3-bromo-4-(methylsulfanylmethyl)aniline?
The IUPAC name of 3-bromo-4-(methylsulfanylmethyl)aniline (CID 61024373) is 3-bromo-4-(methylsulfanylmethyl)aniline.
What is the SMILES notation for 3-bromo-4-(methylsulfanylmethyl)aniline?
The canonical SMILES for 3-bromo-4-(methylsulfanylmethyl)aniline is CSCc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-(methylsulfanylmethyl)aniline?
The InChIKey is ZUJCEESBEZTTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNS/c1-11-5-6-2-3-7(10)4-8(6)9/h2-4H,5,10H2,1H3.
What are the key properties of 3-bromo-4-(methylsulfanylmethyl)aniline?
3-bromo-4-(methylsulfanylmethyl)aniline has a molecular weight of 232.15 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(methylsulfanylmethyl)aniline is sourced from PubChem (CID 61024373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).