5-bromo-2-methylsulfanylaniline

C7H8BrNS — CID 43306129

IUPAC5-bromo-2-methylsulfanylaniline
SMILESCSc1ccc(Br)cc1N
InChIInChI=1S/C7H8BrNS/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,9H2,1H3
InChIKeySYCSDMMOTOYBQS-UHFFFAOYSA-N
MW218.12 g/mol
LogP2.75
Rot. Bonds1

About 5-bromo-2-methylsulfanylaniline

5-bromo-2-methylsulfanylaniline (PubChem CID 43306129) has the molecular formula C7H8BrNS and a molecular weight of 218.12 g/mol. Its IUPAC name is 5-bromo-2-methylsulfanylaniline.

Molecular Properties

Compound Name5-bromo-2-methylsulfanylaniline
PubChem CID43306129
Molecular FormulaC7H8BrNS
Molecular Weight218.12 g/mol
Exact Mass216.96
IUPAC Name5-bromo-2-methylsulfanylaniline
SMILESCSc1ccc(Br)cc1N
InChIInChI=1S/C7H8BrNS/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,9H2,1H3
InChIKeySYCSDMMOTOYBQS-UHFFFAOYSA-N
XLogP2.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.12
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 76337
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2-Amino-4-bromobenzene-1-thiol hydrochloride
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3-Bromo-4-(methylsulfanyl)aniline
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4-Bromo-2-methanesulfonylaniline
CID 65341909
2-Amino-6-bromobenzene-1-thiol
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4-[(4-Bromophenyl)sulfanyl]aniline hydrochloride
CID 16241923
2-Amino-4-bromo-5-fluorobenzenethiol
CID 66109604
2-Bromo-6-(ethylthio)benzenamine
CID 91875927
2-Methylsulfanylaniline;hydrochloride
CID 12336651
3-Bromo-4-(difluoromethylsulfanyl)aniline
CID 82841208

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylsulfanylaniline?
The IUPAC name of 5-bromo-2-methylsulfanylaniline (CID 43306129) is 5-bromo-2-methylsulfanylaniline.
What is the SMILES notation for 5-bromo-2-methylsulfanylaniline?
The canonical SMILES for 5-bromo-2-methylsulfanylaniline is CSc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-methylsulfanylaniline?
The InChIKey is SYCSDMMOTOYBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNS/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,9H2,1H3.
What are the key properties of 5-bromo-2-methylsulfanylaniline?
5-bromo-2-methylsulfanylaniline has a molecular weight of 218.12 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylsulfanylaniline is sourced from PubChem (CID 43306129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).