[(E)-1-bromo-3-fluorobut-2-en-2-yl]sulfanylbenzene

C10H10BrFS — CID 102160406

IUPAC[(E)-1-bromo-3-fluorobut-2-en-2-yl]sulfanylbenzene
SMILESC/C(F)=C(/CBr)Sc1ccccc1
InChIInChI=1S/C10H10BrFS/c1-8(12)10(7-11)13-9-5-3-2-4-6-9/h2-6H,7H2,1H3/b10-8+
InChIKeyRYINSCANTOUGFP-CSKARUKUSA-N
MW261.16 g/mol
LogP4.37
Rot. Bonds3

About [(E)-1-bromo-3-fluorobut-2-en-2-yl]sulfanylbenzene

[(E)-1-bromo-3-fluorobut-2-en-2-yl]sulfanylbenzene (PubChem CID 102160406) has the molecular formula C10H10BrFS and a molecular weight of 261.16 g/mol. Its IUPAC name is [(E)-1-bromo-3-fluorobut-2-en-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-1-bromo-3-fluorobut-2-en-2-yl]sulfanylbenzene
PubChem CID102160406
Molecular FormulaC10H10BrFS
Molecular Weight261.16 g/mol
Exact Mass259.97
IUPAC Name[(E)-1-bromo-3-fluorobut-2-en-2-yl]sulfanylbenzene
SMILESC/C(F)=C(/CBr)Sc1ccccc1
InChIInChI=1S/C10H10BrFS/c1-8(12)10(7-11)13-9-5-3-2-4-6-9/h2-6H,7H2,1H3/b10-8+
InChIKeyRYINSCANTOUGFP-CSKARUKUSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-bromo-3-fluorobut-2-en-2-yl]sulfanylbenzene?
The IUPAC name of [(E)-1-bromo-3-fluorobut-2-en-2-yl]sulfanylbenzene (CID 102160406) is [(E)-1-bromo-3-fluorobut-2-en-2-yl]sulfanylbenzene.
What is the SMILES notation for [(E)-1-bromo-3-fluorobut-2-en-2-yl]sulfanylbenzene?
The canonical SMILES for [(E)-1-bromo-3-fluorobut-2-en-2-yl]sulfanylbenzene is C/C(F)=C(/CBr)Sc1ccccc1.
What is the InChIKey of [(E)-1-bromo-3-fluorobut-2-en-2-yl]sulfanylbenzene?
The InChIKey is RYINSCANTOUGFP-CSKARUKUSA-N. The full InChI is InChI=1S/C10H10BrFS/c1-8(12)10(7-11)13-9-5-3-2-4-6-9/h2-6H,7H2,1H3/b10-8+.
What are the key properties of [(E)-1-bromo-3-fluorobut-2-en-2-yl]sulfanylbenzene?
[(E)-1-bromo-3-fluorobut-2-en-2-yl]sulfanylbenzene has a molecular weight of 261.16 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-bromo-3-fluorobut-2-en-2-yl]sulfanylbenzene is sourced from PubChem (CID 102160406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).