1-[(E)-3-bromoprop-1-enyl]sulfanyl-3,5-bis(trifluoromethyl)benzene

C11H7BrF6S — CID 166629796

IUPAC1-[(E)-3-bromoprop-1-enyl]sulfanyl-3,5-bis(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(S/C=C/CBr)cc(C(F)(F)F)c1
InChIInChI=1S/C11H7BrF6S/c12-2-1-3-19-9-5-7(10(13,14)15)4-8(6-9)11(16,17)18/h1,3-6H,2H2/b3-1+
InChIKeyGVTJJDPELDNQOX-HNQUOIGGSA-N
MW365.14 g/mol
LogP5.72
Rot. Bonds3

About 1-[(E)-3-bromoprop-1-enyl]sulfanyl-3,5-bis(trifluoromethyl)benzene

1-[(E)-3-bromoprop-1-enyl]sulfanyl-3,5-bis(trifluoromethyl)benzene (PubChem CID 166629796) has the molecular formula C11H7BrF6S and a molecular weight of 365.14 g/mol. Its IUPAC name is 1-[(E)-3-bromoprop-1-enyl]sulfanyl-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(E)-3-bromoprop-1-enyl]sulfanyl-3,5-bis(trifluoromethyl)benzene
PubChem CID166629796
Molecular FormulaC11H7BrF6S
Molecular Weight365.14 g/mol
Exact Mass363.94
IUPAC Name1-[(E)-3-bromoprop-1-enyl]sulfanyl-3,5-bis(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(S/C=C/CBr)cc(C(F)(F)F)c1
InChIInChI=1S/C11H7BrF6S/c12-2-1-3-19-9-5-7(10(13,14)15)4-8(6-9)11(16,17)18/h1,3-6H,2H2/b3-1+
InChIKeyGVTJJDPELDNQOX-HNQUOIGGSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.14
LogP ≤ 55.72
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 1-[(E)-3-bromoprop-1-enyl]sulfanyl-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[(E)-3-bromoprop-1-enyl]sulfanyl-3,5-bis(trifluoromethyl)benzene (CID 166629796) is 1-[(E)-3-bromoprop-1-enyl]sulfanyl-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(E)-3-bromoprop-1-enyl]sulfanyl-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[(E)-3-bromoprop-1-enyl]sulfanyl-3,5-bis(trifluoromethyl)benzene is FC(F)(F)c1cc(S/C=C/CBr)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(E)-3-bromoprop-1-enyl]sulfanyl-3,5-bis(trifluoromethyl)benzene?
The InChIKey is GVTJJDPELDNQOX-HNQUOIGGSA-N. The full InChI is InChI=1S/C11H7BrF6S/c12-2-1-3-19-9-5-7(10(13,14)15)4-8(6-9)11(16,17)18/h1,3-6H,2H2/b3-1+.
What are the key properties of 1-[(E)-3-bromoprop-1-enyl]sulfanyl-3,5-bis(trifluoromethyl)benzene?
1-[(E)-3-bromoprop-1-enyl]sulfanyl-3,5-bis(trifluoromethyl)benzene has a molecular weight of 365.14 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-bromoprop-1-enyl]sulfanyl-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 166629796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).