3-bromo-5-(2-methylbutylsulfanylmethyl)aniline

C12H18BrNS — CID 107748880

IUPAC3-bromo-5-(2-methylbutylsulfanylmethyl)aniline
SMILESCCC(C)CSCc1cc(N)cc(Br)c1
InChIInChI=1S/C12H18BrNS/c1-3-9(2)7-15-8-10-4-11(13)6-12(14)5-10/h4-6,9H,3,7-8,14H2,1-2H3
InChIKeyYBXFETPLYAJYIN-UHFFFAOYSA-N
MW288.25 g/mol
LogP4.31
Rot. Bonds5

About 3-bromo-5-(2-methylbutylsulfanylmethyl)aniline

3-bromo-5-(2-methylbutylsulfanylmethyl)aniline (PubChem CID 107748880) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is 3-bromo-5-(2-methylbutylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-(2-methylbutylsulfanylmethyl)aniline
PubChem CID107748880
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC Name3-bromo-5-(2-methylbutylsulfanylmethyl)aniline
SMILESCCC(C)CSCc1cc(N)cc(Br)c1
InChIInChI=1S/C12H18BrNS/c1-3-9(2)7-15-8-10-4-11(13)6-12(14)5-10/h4-6,9H,3,7-8,14H2,1-2H3
InChIKeyYBXFETPLYAJYIN-UHFFFAOYSA-N
XLogP4.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 54.31
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

3-bromo-5-(pentylsulfanylmethyl)aniline
CID 107748470
3-bromo-5-(2-methoxyethylsulfanylmethyl)aniline
CID 103351171
2-amino-4-(2-methylbutylsulfanylmethyl)phenol
CID 107748818
[4-(2-methylbutylsulfanylmethyl)phenyl]methanol
CID 103946497
3-bromo-5-(2-methylbutoxy)aniline
CID 103588278
4-(2-methylbutylsulfanylmethyl)-2-nitroaniline
CID 107756573
3-bromo-5-[(2-methylfuran-3-yl)sulfanylmethyl]aniline
CID 107779903
3-bromo-5-(propan-2-ylsulfinylmethyl)aniline
CID 103351412
4-[2-(2-methylbutylsulfanyl)ethyl]aniline
CID 107748838
2-[(3-amino-5-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 114235926
4-[(3-bromo-5-fluorophenyl)methylsulfanyl]butan-2-amine
CID 79706037
5-bromo-2-(2-methylbutylsulfanyl)pyridin-3-amine
CID 107748063

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-methylbutylsulfanylmethyl)aniline?
The IUPAC name of 3-bromo-5-(2-methylbutylsulfanylmethyl)aniline (CID 107748880) is 3-bromo-5-(2-methylbutylsulfanylmethyl)aniline.
What is the SMILES notation for 3-bromo-5-(2-methylbutylsulfanylmethyl)aniline?
The canonical SMILES for 3-bromo-5-(2-methylbutylsulfanylmethyl)aniline is CCC(C)CSCc1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-(2-methylbutylsulfanylmethyl)aniline?
The InChIKey is YBXFETPLYAJYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS/c1-3-9(2)7-15-8-10-4-11(13)6-12(14)5-10/h4-6,9H,3,7-8,14H2,1-2H3.
What are the key properties of 3-bromo-5-(2-methylbutylsulfanylmethyl)aniline?
3-bromo-5-(2-methylbutylsulfanylmethyl)aniline has a molecular weight of 288.25 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-methylbutylsulfanylmethyl)aniline is sourced from PubChem (CID 107748880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).