3-bromo-5-(pentylsulfanylmethyl)aniline

C12H18BrNS — CID 107748470

IUPAC3-bromo-5-(pentylsulfanylmethyl)aniline
SMILESCCCCCSCc1cc(N)cc(Br)c1
InChIInChI=1S/C12H18BrNS/c1-2-3-4-5-15-9-10-6-11(13)8-12(14)7-10/h6-8H,2-5,9,14H2,1H3
InChIKeyLQNCHKOOCYXHRK-UHFFFAOYSA-N
MW288.25 g/mol
LogP4.45
Rot. Bonds6

About 3-bromo-5-(pentylsulfanylmethyl)aniline

3-bromo-5-(pentylsulfanylmethyl)aniline (PubChem CID 107748470) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is 3-bromo-5-(pentylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-(pentylsulfanylmethyl)aniline
PubChem CID107748470
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC Name3-bromo-5-(pentylsulfanylmethyl)aniline
SMILESCCCCCSCc1cc(N)cc(Br)c1
InChIInChI=1S/C12H18BrNS/c1-2-3-4-5-15-9-10-6-11(13)8-12(14)7-10/h6-8H,2-5,9,14H2,1H3
InChIKeyLQNCHKOOCYXHRK-UHFFFAOYSA-N
XLogP4.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(pentylsulfanylmethyl)aniline?
The IUPAC name of 3-bromo-5-(pentylsulfanylmethyl)aniline (CID 107748470) is 3-bromo-5-(pentylsulfanylmethyl)aniline.
What is the SMILES notation for 3-bromo-5-(pentylsulfanylmethyl)aniline?
The canonical SMILES for 3-bromo-5-(pentylsulfanylmethyl)aniline is CCCCCSCc1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-(pentylsulfanylmethyl)aniline?
The InChIKey is LQNCHKOOCYXHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS/c1-2-3-4-5-15-9-10-6-11(13)8-12(14)7-10/h6-8H,2-5,9,14H2,1H3.
What are the key properties of 3-bromo-5-(pentylsulfanylmethyl)aniline?
3-bromo-5-(pentylsulfanylmethyl)aniline has a molecular weight of 288.25 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(pentylsulfanylmethyl)aniline is sourced from PubChem (CID 107748470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).