1-benzylsulfanyl-3-(3-bromoprop-1-enyl)benzene

C16H15BrS — CID 54180281

IUPAC1-benzylsulfanyl-3-(3-bromoprop-1-enyl)benzene
SMILESBrCC=Cc1cccc(SCc2ccccc2)c1
InChIInChI=1S/C16H15BrS/c17-11-5-9-14-8-4-10-16(12-14)18-13-15-6-2-1-3-7-15/h1-10,12H,11,13H2
InChIKeyPBHPRMKKULBLBS-UHFFFAOYSA-N
MW319.27 g/mol
LogP5.39
Rot. Bonds5

About 1-benzylsulfanyl-3-(3-bromoprop-1-enyl)benzene

1-benzylsulfanyl-3-(3-bromoprop-1-enyl)benzene (PubChem CID 54180281) has the molecular formula C16H15BrS and a molecular weight of 319.27 g/mol. Its IUPAC name is 1-benzylsulfanyl-3-(3-bromoprop-1-enyl)benzene.

Molecular Properties

Compound Name1-benzylsulfanyl-3-(3-bromoprop-1-enyl)benzene
PubChem CID54180281
Molecular FormulaC16H15BrS
Molecular Weight319.27 g/mol
Exact Mass318.01
IUPAC Name1-benzylsulfanyl-3-(3-bromoprop-1-enyl)benzene
SMILESBrCC=Cc1cccc(SCc2ccccc2)c1
InChIInChI=1S/C16H15BrS/c17-11-5-9-14-8-4-10-16(12-14)18-13-15-6-2-1-3-7-15/h1-10,12H,11,13H2
InChIKeyPBHPRMKKULBLBS-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.27
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-3-(3-bromoprop-1-enyl)benzene?
The IUPAC name of 1-benzylsulfanyl-3-(3-bromoprop-1-enyl)benzene (CID 54180281) is 1-benzylsulfanyl-3-(3-bromoprop-1-enyl)benzene.
What is the SMILES notation for 1-benzylsulfanyl-3-(3-bromoprop-1-enyl)benzene?
The canonical SMILES for 1-benzylsulfanyl-3-(3-bromoprop-1-enyl)benzene is BrCC=Cc1cccc(SCc2ccccc2)c1.
What is the InChIKey of 1-benzylsulfanyl-3-(3-bromoprop-1-enyl)benzene?
The InChIKey is PBHPRMKKULBLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrS/c17-11-5-9-14-8-4-10-16(12-14)18-13-15-6-2-1-3-7-15/h1-10,12H,11,13H2.
What are the key properties of 1-benzylsulfanyl-3-(3-bromoprop-1-enyl)benzene?
1-benzylsulfanyl-3-(3-bromoprop-1-enyl)benzene has a molecular weight of 319.27 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-3-(3-bromoprop-1-enyl)benzene is sourced from PubChem (CID 54180281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).