(2-benzylsulfanyl-1-bromo-2-phenylethenyl)benzene

C21H17BrS — CID 166445914

IUPAC(2-benzylsulfanyl-1-bromo-2-phenylethenyl)benzene
SMILESBrC(=C(SCc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17BrS/c22-20(18-12-6-2-7-13-18)21(19-14-8-3-9-15-19)23-16-17-10-4-1-5-11-17/h1-15H,16H2
InChIKeyLERFQSFWPHKLDV-UHFFFAOYSA-N
MW381.34 g/mol
LogP6.84
Rot. Bonds5

About (2-benzylsulfanyl-1-bromo-2-phenylethenyl)benzene

(2-benzylsulfanyl-1-bromo-2-phenylethenyl)benzene (PubChem CID 166445914) has the molecular formula C21H17BrS and a molecular weight of 381.34 g/mol. Its IUPAC name is (2-benzylsulfanyl-1-bromo-2-phenylethenyl)benzene.

Molecular Properties

Compound Name(2-benzylsulfanyl-1-bromo-2-phenylethenyl)benzene
PubChem CID166445914
Molecular FormulaC21H17BrS
Molecular Weight381.34 g/mol
Exact Mass380.02
IUPAC Name(2-benzylsulfanyl-1-bromo-2-phenylethenyl)benzene
SMILESBrC(=C(SCc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17BrS/c22-20(18-12-6-2-7-13-18)21(19-14-8-3-9-15-19)23-16-17-10-4-1-5-11-17/h1-15H,16H2
InChIKeyLERFQSFWPHKLDV-UHFFFAOYSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.34
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-benzylsulfanyl-1-bromo-2-phenylethenyl)benzene?
The IUPAC name of (2-benzylsulfanyl-1-bromo-2-phenylethenyl)benzene (CID 166445914) is (2-benzylsulfanyl-1-bromo-2-phenylethenyl)benzene.
What is the SMILES notation for (2-benzylsulfanyl-1-bromo-2-phenylethenyl)benzene?
The canonical SMILES for (2-benzylsulfanyl-1-bromo-2-phenylethenyl)benzene is BrC(=C(SCc1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (2-benzylsulfanyl-1-bromo-2-phenylethenyl)benzene?
The InChIKey is LERFQSFWPHKLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrS/c22-20(18-12-6-2-7-13-18)21(19-14-8-3-9-15-19)23-16-17-10-4-1-5-11-17/h1-15H,16H2.
What are the key properties of (2-benzylsulfanyl-1-bromo-2-phenylethenyl)benzene?
(2-benzylsulfanyl-1-bromo-2-phenylethenyl)benzene has a molecular weight of 381.34 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylsulfanyl-1-bromo-2-phenylethenyl)benzene is sourced from PubChem (CID 166445914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).