3-bromo-4-(2-methylbutylsulfanyl)aniline

C11H16BrNS — CID 82841459

IUPAC3-bromo-4-(2-methylbutylsulfanyl)aniline
SMILESCCC(C)CSc1ccc(N)cc1Br
InChIInChI=1S/C11H16BrNS/c1-3-8(2)7-14-11-5-4-9(13)6-10(11)12/h4-6,8H,3,7,13H2,1-2H3
InChIKeyZPQUUHQEWPTBJK-UHFFFAOYSA-N
MW274.23 g/mol
LogP4.17
Rot. Bonds4

About 3-bromo-4-(2-methylbutylsulfanyl)aniline

3-bromo-4-(2-methylbutylsulfanyl)aniline (PubChem CID 82841459) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is 3-bromo-4-(2-methylbutylsulfanyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(2-methylbutylsulfanyl)aniline
PubChem CID82841459
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC Name3-bromo-4-(2-methylbutylsulfanyl)aniline
SMILESCCC(C)CSc1ccc(N)cc1Br
InChIInChI=1S/C11H16BrNS/c1-3-8(2)7-14-11-5-4-9(13)6-10(11)12/h4-6,8H,3,7,13H2,1-2H3
InChIKeyZPQUUHQEWPTBJK-UHFFFAOYSA-N
XLogP4.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-(2-methylbutylsulfanyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-bromo-4-(2-methylbutylsulfanyl)phenyl]methanamine
CID 107752055
5-amino-2-(2-methylbutylsulfanyl)benzenesulfonamide
CID 107748040
4-methyl-3-(2-methylbutylsulfanyl)aniline
CID 79141416
3-bromo-4-(2-fluoroethylsulfanyl)aniline
CID 82841634
3-(4-amino-2-fluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 66103511
3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline
CID 82841831
3-bromo-4-[3-(dimethylamino)propylsulfanyl]aniline
CID 114525561
3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]aniline
CID 82840747
2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 82841964
2-(4-amino-2-bromophenyl)sulfanyl-N-ethyl-N-methylacetamide
CID 82841917
3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 82840739
3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 82841027

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methylbutylsulfanyl)aniline?
The IUPAC name of 3-bromo-4-(2-methylbutylsulfanyl)aniline (CID 82841459) is 3-bromo-4-(2-methylbutylsulfanyl)aniline.
What is the SMILES notation for 3-bromo-4-(2-methylbutylsulfanyl)aniline?
The canonical SMILES for 3-bromo-4-(2-methylbutylsulfanyl)aniline is CCC(C)CSc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methylbutylsulfanyl)aniline?
The InChIKey is ZPQUUHQEWPTBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS/c1-3-8(2)7-14-11-5-4-9(13)6-10(11)12/h4-6,8H,3,7,13H2,1-2H3.
What are the key properties of 3-bromo-4-(2-methylbutylsulfanyl)aniline?
3-bromo-4-(2-methylbutylsulfanyl)aniline has a molecular weight of 274.23 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methylbutylsulfanyl)aniline is sourced from PubChem (CID 82841459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).