2-[(1R)-1-(4-bromophenyl)prop-2-enyl]sulfanylaniline

C15H14BrNS — CID 102460537

IUPAC2-[(1R)-1-(4-bromophenyl)prop-2-enyl]sulfanylaniline
SMILESC=C[C@@H](Sc1ccccc1N)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNS/c1-2-14(11-7-9-12(16)10-8-11)18-15-6-4-3-5-13(15)17/h2-10,14H,1,17H2/t14-/m1/s1
InChIKeyMGLLSKCFEHRFJY-CQSZACIVSA-N
MW320.26 g/mol
LogP5.05
Rot. Bonds4

About 2-[(1R)-1-(4-bromophenyl)prop-2-enyl]sulfanylaniline

2-[(1R)-1-(4-bromophenyl)prop-2-enyl]sulfanylaniline (PubChem CID 102460537) has the molecular formula C15H14BrNS and a molecular weight of 320.26 g/mol. Its IUPAC name is 2-[(1R)-1-(4-bromophenyl)prop-2-enyl]sulfanylaniline.

Molecular Properties

Compound Name2-[(1R)-1-(4-bromophenyl)prop-2-enyl]sulfanylaniline
PubChem CID102460537
Molecular FormulaC15H14BrNS
Molecular Weight320.26 g/mol
Exact Mass319.00
IUPAC Name2-[(1R)-1-(4-bromophenyl)prop-2-enyl]sulfanylaniline
SMILESC=C[C@@H](Sc1ccccc1N)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNS/c1-2-14(11-7-9-12(16)10-8-11)18-15-6-4-3-5-13(15)17/h2-10,14H,1,17H2/t14-/m1/s1
InChIKeyMGLLSKCFEHRFJY-CQSZACIVSA-N
XLogP5.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.26
LogP ≤ 55.05
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 2-[(1R)-1-(4-bromophenyl)prop-2-enyl]sulfanylaniline?
The IUPAC name of 2-[(1R)-1-(4-bromophenyl)prop-2-enyl]sulfanylaniline (CID 102460537) is 2-[(1R)-1-(4-bromophenyl)prop-2-enyl]sulfanylaniline.
What is the SMILES notation for 2-[(1R)-1-(4-bromophenyl)prop-2-enyl]sulfanylaniline?
The canonical SMILES for 2-[(1R)-1-(4-bromophenyl)prop-2-enyl]sulfanylaniline is C=C[C@@H](Sc1ccccc1N)c1ccc(Br)cc1.
What is the InChIKey of 2-[(1R)-1-(4-bromophenyl)prop-2-enyl]sulfanylaniline?
The InChIKey is MGLLSKCFEHRFJY-CQSZACIVSA-N. The full InChI is InChI=1S/C15H14BrNS/c1-2-14(11-7-9-12(16)10-8-11)18-15-6-4-3-5-13(15)17/h2-10,14H,1,17H2/t14-/m1/s1.
What are the key properties of 2-[(1R)-1-(4-bromophenyl)prop-2-enyl]sulfanylaniline?
2-[(1R)-1-(4-bromophenyl)prop-2-enyl]sulfanylaniline has a molecular weight of 320.26 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(4-bromophenyl)prop-2-enyl]sulfanylaniline is sourced from PubChem (CID 102460537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).