1-bromo-4-(3-phenylpropylsulfanyl)benzene

C15H15BrS — CID 68820454

IUPAC1-bromo-4-(3-phenylpropylsulfanyl)benzene
SMILESBrc1ccc(SCCCc2ccccc2)cc1
InChIInChI=1S/C15H15BrS/c16-14-8-10-15(11-9-14)17-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2
InChIKeyFYSLNYQVDMTFGZ-UHFFFAOYSA-N
MW307.26 g/mol
LogP5.17
Rot. Bonds5

About 1-bromo-4-(3-phenylpropylsulfanyl)benzene

1-bromo-4-(3-phenylpropylsulfanyl)benzene (PubChem CID 68820454) has the molecular formula C15H15BrS and a molecular weight of 307.26 g/mol. Its IUPAC name is 1-bromo-4-(3-phenylpropylsulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(3-phenylpropylsulfanyl)benzene
PubChem CID68820454
Molecular FormulaC15H15BrS
Molecular Weight307.26 g/mol
Exact Mass306.01
IUPAC Name1-bromo-4-(3-phenylpropylsulfanyl)benzene
SMILESBrc1ccc(SCCCc2ccccc2)cc1
InChIInChI=1S/C15H15BrS/c16-14-8-10-15(11-9-14)17-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2
InChIKeyFYSLNYQVDMTFGZ-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.26
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
isothiocyanic acid;3-phenylpropylsulfanylbenzene
CID 87949810
1-bromo-4-[2-(4-chlorophenyl)ethylsulfanyl]benzene
CID 164673435
2-methyl-4-(3-phenylpropylsulfanyl)aniline
CID 79148456
3-(4-bromophenyl)sulfanylpropan-1-ol
CID 43392834
2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid
CID 114332962
1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate
CID 70396205
N-[2-(4-bromophenyl)sulfanylethyl]aniline
CID 55092644
4-phenylbutylbenzene
CID 141301927
1-methoxy-4-(2-phenylethylsulfanyl)benzene
CID 15739781
1-bromo-4-propylsulfanylbenzene;hydrofluoride
CID 174332462
3-(4-benzylsulfanylphenyl)propan-1-ol
CID 156821984

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(3-phenylpropylsulfanyl)benzene?
The IUPAC name of 1-bromo-4-(3-phenylpropylsulfanyl)benzene (CID 68820454) is 1-bromo-4-(3-phenylpropylsulfanyl)benzene.
What is the SMILES notation for 1-bromo-4-(3-phenylpropylsulfanyl)benzene?
The canonical SMILES for 1-bromo-4-(3-phenylpropylsulfanyl)benzene is Brc1ccc(SCCCc2ccccc2)cc1.
What is the InChIKey of 1-bromo-4-(3-phenylpropylsulfanyl)benzene?
The InChIKey is FYSLNYQVDMTFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrS/c16-14-8-10-15(11-9-14)17-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2.
What are the key properties of 1-bromo-4-(3-phenylpropylsulfanyl)benzene?
1-bromo-4-(3-phenylpropylsulfanyl)benzene has a molecular weight of 307.26 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(3-phenylpropylsulfanyl)benzene is sourced from PubChem (CID 68820454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).