2-(bromomethyl)-5-methylsulfanylaniline

C8H10BrNS — CID 91881538

IUPAC2-(bromomethyl)-5-methylsulfanylaniline
SMILESCSc1ccc(CBr)c(N)c1
InChIInChI=1S/C8H10BrNS/c1-11-7-3-2-6(5-9)8(10)4-7/h2-4H,5,10H2,1H3
InChIKeyZUQMANXSAFKVMB-UHFFFAOYSA-N
MW232.15 g/mol
LogP2.89
Rot. Bonds2

About 2-(bromomethyl)-5-methylsulfanylaniline

2-(bromomethyl)-5-methylsulfanylaniline (PubChem CID 91881538) has the molecular formula C8H10BrNS and a molecular weight of 232.15 g/mol. Its IUPAC name is 2-(bromomethyl)-5-methylsulfanylaniline.

Molecular Properties

Compound Name2-(bromomethyl)-5-methylsulfanylaniline
PubChem CID91881538
Molecular FormulaC8H10BrNS
Molecular Weight232.15 g/mol
Exact Mass230.97
IUPAC Name2-(bromomethyl)-5-methylsulfanylaniline
SMILESCSc1ccc(CBr)c(N)c1
InChIInChI=1S/C8H10BrNS/c1-11-7-3-2-6(5-9)8(10)4-7/h2-4H,5,10H2,1H3
InChIKeyZUQMANXSAFKVMB-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-(bromomethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131527587
2-methyl-5-methylsulfanylaniline
CID 62911126
2-(bromomethyl)-1-methoxy-4-methylsulfanylbenzene
CID 142016625
2-ethoxy-5-methylsulfanylaniline
CID 97035048
(2-methyl-4-methylsulfanylphenyl)methanamine
CID 63814506
2-bromo-1-ethyl-4-methylsulfanylbenzene
CID 91880744
1-(bromomethyl)-4-methylsulfanylbenzene
CID 11367930
5-methylsulfanyl-2-(trifluoromethyl)aniline
CID 91881222
5-methylsulfanyl-2-nitrosoaniline
CID 88982168
2-iodo-4-methylsulfanylaniline
CID 19858575
2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine
CID 131053468
5-methylsulfanyl-2-phenylaniline
CID 19089196

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-methylsulfanylaniline?
The IUPAC name of 2-(bromomethyl)-5-methylsulfanylaniline (CID 91881538) is 2-(bromomethyl)-5-methylsulfanylaniline.
What is the SMILES notation for 2-(bromomethyl)-5-methylsulfanylaniline?
The canonical SMILES for 2-(bromomethyl)-5-methylsulfanylaniline is CSc1ccc(CBr)c(N)c1.
What is the InChIKey of 2-(bromomethyl)-5-methylsulfanylaniline?
The InChIKey is ZUQMANXSAFKVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNS/c1-11-7-3-2-6(5-9)8(10)4-7/h2-4H,5,10H2,1H3.
What are the key properties of 2-(bromomethyl)-5-methylsulfanylaniline?
2-(bromomethyl)-5-methylsulfanylaniline 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 2-(bromomethyl)-5-methylsulfanylaniline is sourced from PubChem (CID 91881538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).