1-bromo-3-(cyclopentylmethylsulfanylmethyl)-5-fluorobenzene

C13H16BrFS — CID 79701580

IUPAC1-bromo-3-(cyclopentylmethylsulfanylmethyl)-5-fluorobenzene
SMILESFc1cc(Br)cc(CSCC2CCCC2)c1
InChIInChI=1S/C13H16BrFS/c14-12-5-11(6-13(15)7-12)9-16-8-10-3-1-2-4-10/h5-7,10H,1-4,8-9H2
InChIKeyFERBAOPEHGYKNW-UHFFFAOYSA-N
MW303.24 g/mol
LogP5.01
Rot. Bonds4

About 1-bromo-3-(cyclopentylmethylsulfanylmethyl)-5-fluorobenzene

1-bromo-3-(cyclopentylmethylsulfanylmethyl)-5-fluorobenzene (PubChem CID 79701580) has the molecular formula C13H16BrFS and a molecular weight of 303.24 g/mol. Its IUPAC name is 1-bromo-3-(cyclopentylmethylsulfanylmethyl)-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-(cyclopentylmethylsulfanylmethyl)-5-fluorobenzene
PubChem CID79701580
Molecular FormulaC13H16BrFS
Molecular Weight303.24 g/mol
Exact Mass302.01
IUPAC Name1-bromo-3-(cyclopentylmethylsulfanylmethyl)-5-fluorobenzene
SMILESFc1cc(Br)cc(CSCC2CCCC2)c1
InChIInChI=1S/C13H16BrFS/c14-12-5-11(6-13(15)7-12)9-16-8-10-3-1-2-4-10/h5-7,10H,1-4,8-9H2
InChIKeyFERBAOPEHGYKNW-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.24
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(cyclopentylmethylsulfanylmethyl)-5-fluorobenzene?
The IUPAC name of 1-bromo-3-(cyclopentylmethylsulfanylmethyl)-5-fluorobenzene (CID 79701580) is 1-bromo-3-(cyclopentylmethylsulfanylmethyl)-5-fluorobenzene.
What is the SMILES notation for 1-bromo-3-(cyclopentylmethylsulfanylmethyl)-5-fluorobenzene?
The canonical SMILES for 1-bromo-3-(cyclopentylmethylsulfanylmethyl)-5-fluorobenzene is Fc1cc(Br)cc(CSCC2CCCC2)c1.
What is the InChIKey of 1-bromo-3-(cyclopentylmethylsulfanylmethyl)-5-fluorobenzene?
The InChIKey is FERBAOPEHGYKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFS/c14-12-5-11(6-13(15)7-12)9-16-8-10-3-1-2-4-10/h5-7,10H,1-4,8-9H2.
What are the key properties of 1-bromo-3-(cyclopentylmethylsulfanylmethyl)-5-fluorobenzene?
1-bromo-3-(cyclopentylmethylsulfanylmethyl)-5-fluorobenzene has a molecular weight of 303.24 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(cyclopentylmethylsulfanylmethyl)-5-fluorobenzene is sourced from PubChem (CID 79701580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).