5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline

C11H14BrNS — CID 114472724

IUPAC5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline
SMILESC=C(C)CCSc1ccc(Br)cc1N
InChIInChI=1S/C11H14BrNS/c1-8(2)5-6-14-11-4-3-9(12)7-10(11)13/h3-4,7H,1,5-6,13H2,2H3
InChIKeySMZRKLSRQLNASI-UHFFFAOYSA-N
MW272.21 g/mol
LogP4.09
Rot. Bonds4

About 5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline

5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline (PubChem CID 114472724) has the molecular formula C11H14BrNS and a molecular weight of 272.21 g/mol. Its IUPAC name is 5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline
PubChem CID114472724
Molecular FormulaC11H14BrNS
Molecular Weight272.21 g/mol
Exact Mass271.00
IUPAC Name5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline
SMILESC=C(C)CCSc1ccc(Br)cc1N
InChIInChI=1S/C11H14BrNS/c1-8(2)5-6-14-11-4-3-9(12)7-10(11)13/h3-4,7H,1,5-6,13H2,2H3
InChIKeySMZRKLSRQLNASI-UHFFFAOYSA-N
XLogP4.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline?
The IUPAC name of 5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline (CID 114472724) is 5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline.
What is the SMILES notation for 5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline?
The canonical SMILES for 5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline is C=C(C)CCSc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline?
The InChIKey is SMZRKLSRQLNASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNS/c1-8(2)5-6-14-11-4-3-9(12)7-10(11)13/h3-4,7H,1,5-6,13H2,2H3.
What are the key properties of 5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline?
5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline has a molecular weight of 272.21 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline is sourced from PubChem (CID 114472724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).