(5-bromo-2-pyridinyl)-[(E)-2-chloro-3-phenylprop-1-enyl]-tetrafluoro-λ6-sulfane

C14H11BrClF4NS — CID 135340301

IUPAC(5-bromo-2-pyridinyl)-[(E)-2-chloro-3-phenylprop-1-enyl]-tetrafluoro-λ6-sulfane
SMILESFS(F)(F)(F)(/C=C(/Cl)Cc1ccccc1)c1ccc(Br)cn1
InChIInChI=1S/C14H11BrClF4NS/c15-12-6-7-14(21-9-12)22(17,18,19,20)10-13(16)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2/b13-10+
InChIKeyAZRXWJPHCMBDSC-JLHYYAGUSA-N
MW416.67 g/mol
LogP6.94
Rot. Bonds4

About (5-bromo-2-pyridinyl)-[(E)-2-chloro-3-phenylprop-1-enyl]-tetrafluoro-λ6-sulfane

(5-bromo-2-pyridinyl)-[(E)-2-chloro-3-phenylprop-1-enyl]-tetrafluoro-λ6-sulfane (PubChem CID 135340301) has the molecular formula C14H11BrClF4NS and a molecular weight of 416.67 g/mol. Its IUPAC name is (5-bromo-2-pyridinyl)-[(E)-2-chloro-3-phenylprop-1-enyl]-tetrafluoro-λ6-sulfane.

Molecular Properties

Compound Name(5-bromo-2-pyridinyl)-[(E)-2-chloro-3-phenylprop-1-enyl]-tetrafluoro-λ6-sulfane
PubChem CID135340301
Molecular FormulaC14H11BrClF4NS
Molecular Weight416.67 g/mol
Exact Mass414.94
IUPAC Name(5-bromo-2-pyridinyl)-[(E)-2-chloro-3-phenylprop-1-enyl]-tetrafluoro-λ6-sulfane
SMILESFS(F)(F)(F)(/C=C(/Cl)Cc1ccccc1)c1ccc(Br)cn1
InChIInChI=1S/C14H11BrClF4NS/c15-12-6-7-14(21-9-12)22(17,18,19,20)10-13(16)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2/b13-10+
InChIKeyAZRXWJPHCMBDSC-JLHYYAGUSA-N
XLogP6.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.67
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyridinyl)-[(E)-2-chloro-3-phenylprop-1-enyl]-tetrafluoro-λ6-sulfane?
The IUPAC name of (5-bromo-2-pyridinyl)-[(E)-2-chloro-3-phenylprop-1-enyl]-tetrafluoro-λ6-sulfane (CID 135340301) is (5-bromo-2-pyridinyl)-[(E)-2-chloro-3-phenylprop-1-enyl]-tetrafluoro-λ6-sulfane.
What is the SMILES notation for (5-bromo-2-pyridinyl)-[(E)-2-chloro-3-phenylprop-1-enyl]-tetrafluoro-λ6-sulfane?
The canonical SMILES for (5-bromo-2-pyridinyl)-[(E)-2-chloro-3-phenylprop-1-enyl]-tetrafluoro-λ6-sulfane is FS(F)(F)(F)(/C=C(/Cl)Cc1ccccc1)c1ccc(Br)cn1.
What is the InChIKey of (5-bromo-2-pyridinyl)-[(E)-2-chloro-3-phenylprop-1-enyl]-tetrafluoro-λ6-sulfane?
The InChIKey is AZRXWJPHCMBDSC-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H11BrClF4NS/c15-12-6-7-14(21-9-12)22(17,18,19,20)10-13(16)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2/b13-10+.
What are the key properties of (5-bromo-2-pyridinyl)-[(E)-2-chloro-3-phenylprop-1-enyl]-tetrafluoro-λ6-sulfane?
(5-bromo-2-pyridinyl)-[(E)-2-chloro-3-phenylprop-1-enyl]-tetrafluoro-λ6-sulfane has a molecular weight of 416.67 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-pyridinyl)-[(E)-2-chloro-3-phenylprop-1-enyl]-tetrafluoro-λ6-sulfane is sourced from PubChem (CID 135340301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).