1-(3-bromo-2-phenylpropyl)sulfanyl-4-fluorobenzene

C15H14BrFS — CID 65016586

IUPAC1-(3-bromo-2-phenylpropyl)sulfanyl-4-fluorobenzene
SMILESFc1ccc(SCC(CBr)c2ccccc2)cc1
InChIInChI=1S/C15H14BrFS/c16-10-13(12-4-2-1-3-5-12)11-18-15-8-6-14(17)7-9-15/h1-9,13H,10-11H2
InChIKeyCNGWRPVVUNHRON-UHFFFAOYSA-N
MW325.25 g/mol
LogP5.10
Rot. Bonds5

About 1-(3-bromo-2-phenylpropyl)sulfanyl-4-fluorobenzene

1-(3-bromo-2-phenylpropyl)sulfanyl-4-fluorobenzene (PubChem CID 65016586) has the molecular formula C15H14BrFS and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-(3-bromo-2-phenylpropyl)sulfanyl-4-fluorobenzene.

Molecular Properties

Compound Name1-(3-bromo-2-phenylpropyl)sulfanyl-4-fluorobenzene
PubChem CID65016586
Molecular FormulaC15H14BrFS
Molecular Weight325.25 g/mol
Exact Mass324.00
IUPAC Name1-(3-bromo-2-phenylpropyl)sulfanyl-4-fluorobenzene
SMILESFc1ccc(SCC(CBr)c2ccccc2)cc1
InChIInChI=1S/C15H14BrFS/c16-10-13(12-4-2-1-3-5-12)11-18-15-8-6-14(17)7-9-15/h1-9,13H,10-11H2
InChIKeyCNGWRPVVUNHRON-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.25
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-3-phenylsulfanylpropan-1-amine
CID 64536034
4-(3-bromo-2-phenylpropyl)sulfanylquinazoline
CID 65015814
2,3-dibromopropylsulfanylbenzene
CID 102184540
1-(3-bromo-2-phenylpropyl)sulfanyl-2,4-dimethylbenzene
CID 65015860
(2S)-1-(4-fluorophenyl)sulfanylpropan-2-amine
CID 95436389
1-[1-bromo-3-(4-fluorophenyl)propan-2-yl]-4-fluorobenzene
CID 79435525
1-(6-bromo-2-fluorohexyl)sulfanyl-4-fluorobenzene
CID 102578685
1-(3-bromo-2-phenylpropyl)-2-fluorobenzene
CID 66043262
1-[1-bromo-3-(2-chlorophenyl)propan-2-yl]-4-fluorobenzene
CID 79435232
(2R)-1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 1474072
1-(2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 66070169
2-bromo-1-(3-bromo-2-phenylpropoxy)-4-fluorobenzene
CID 65015891

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-phenylpropyl)sulfanyl-4-fluorobenzene?
The IUPAC name of 1-(3-bromo-2-phenylpropyl)sulfanyl-4-fluorobenzene (CID 65016586) is 1-(3-bromo-2-phenylpropyl)sulfanyl-4-fluorobenzene.
What is the SMILES notation for 1-(3-bromo-2-phenylpropyl)sulfanyl-4-fluorobenzene?
The canonical SMILES for 1-(3-bromo-2-phenylpropyl)sulfanyl-4-fluorobenzene is Fc1ccc(SCC(CBr)c2ccccc2)cc1.
What is the InChIKey of 1-(3-bromo-2-phenylpropyl)sulfanyl-4-fluorobenzene?
The InChIKey is CNGWRPVVUNHRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFS/c16-10-13(12-4-2-1-3-5-12)11-18-15-8-6-14(17)7-9-15/h1-9,13H,10-11H2.
What are the key properties of 1-(3-bromo-2-phenylpropyl)sulfanyl-4-fluorobenzene?
1-(3-bromo-2-phenylpropyl)sulfanyl-4-fluorobenzene has a molecular weight of 325.25 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-phenylpropyl)sulfanyl-4-fluorobenzene is sourced from PubChem (CID 65016586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).