2-bromo-4-fluoro-1-(phenylsulfanylmethyl)benzene

C13H10BrFS — CID 63457065

IUPAC2-bromo-4-fluoro-1-(phenylsulfanylmethyl)benzene
SMILESFc1ccc(CSc2ccccc2)c(Br)c1
InChIInChI=1S/C13H10BrFS/c14-13-8-11(15)7-6-10(13)9-16-12-4-2-1-3-5-12/h1-8H,9H2
InChIKeyNWTOXBZHROEDJL-UHFFFAOYSA-N
MW297.19 g/mol
LogP4.88
Rot. Bonds3

About 2-bromo-4-fluoro-1-(phenylsulfanylmethyl)benzene

2-bromo-4-fluoro-1-(phenylsulfanylmethyl)benzene (PubChem CID 63457065) has the molecular formula C13H10BrFS and a molecular weight of 297.19 g/mol. Its IUPAC name is 2-bromo-4-fluoro-1-(phenylsulfanylmethyl)benzene.

Molecular Properties

Compound Name2-bromo-4-fluoro-1-(phenylsulfanylmethyl)benzene
PubChem CID63457065
Molecular FormulaC13H10BrFS
Molecular Weight297.19 g/mol
Exact Mass295.97
IUPAC Name2-bromo-4-fluoro-1-(phenylsulfanylmethyl)benzene
SMILESFc1ccc(CSc2ccccc2)c(Br)c1
InChIInChI=1S/C13H10BrFS/c14-13-8-11(15)7-6-10(13)9-16-12-4-2-1-3-5-12/h1-8H,9H2
InChIKeyNWTOXBZHROEDJL-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-1-(phenylsulfanylmethyl)benzene?
The IUPAC name of 2-bromo-4-fluoro-1-(phenylsulfanylmethyl)benzene (CID 63457065) is 2-bromo-4-fluoro-1-(phenylsulfanylmethyl)benzene.
What is the SMILES notation for 2-bromo-4-fluoro-1-(phenylsulfanylmethyl)benzene?
The canonical SMILES for 2-bromo-4-fluoro-1-(phenylsulfanylmethyl)benzene is Fc1ccc(CSc2ccccc2)c(Br)c1.
What is the InChIKey of 2-bromo-4-fluoro-1-(phenylsulfanylmethyl)benzene?
The InChIKey is NWTOXBZHROEDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFS/c14-13-8-11(15)7-6-10(13)9-16-12-4-2-1-3-5-12/h1-8H,9H2.
What are the key properties of 2-bromo-4-fluoro-1-(phenylsulfanylmethyl)benzene?
2-bromo-4-fluoro-1-(phenylsulfanylmethyl)benzene has a molecular weight of 297.19 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-1-(phenylsulfanylmethyl)benzene is sourced from PubChem (CID 63457065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).