(E)-1-(4-bromophenyl)-3-pyridin-2-ylsulfanylprop-2-en-1-one

C14H10BrNOS — CID 5372252

IUPAC(E)-1-(4-bromophenyl)-3-pyridin-2-ylsulfanylprop-2-en-1-one
SMILESO=C(/C=C/Sc1ccccn1)c1ccc(Br)cc1
InChIInChI=1S/C14H10BrNOS/c15-12-6-4-11(5-7-12)13(17)8-10-18-14-3-1-2-9-16-14/h1-10H/b10-8+
InChIKeySAYIQTCKHKPWJV-CSKARUKUSA-N
MW320.21 g/mol
LogP4.33
Rot. Bonds4

About (E)-1-(4-bromophenyl)-3-pyridin-2-ylsulfanylprop-2-en-1-one

(E)-1-(4-bromophenyl)-3-pyridin-2-ylsulfanylprop-2-en-1-one (PubChem CID 5372252) has the molecular formula C14H10BrNOS and a molecular weight of 320.21 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-pyridin-2-ylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-pyridin-2-ylsulfanylprop-2-en-1-one
PubChem CID5372252
Molecular FormulaC14H10BrNOS
Molecular Weight320.21 g/mol
Exact Mass318.97
IUPAC Name(E)-1-(4-bromophenyl)-3-pyridin-2-ylsulfanylprop-2-en-1-one
SMILESO=C(/C=C/Sc1ccccn1)c1ccc(Br)cc1
InChIInChI=1S/C14H10BrNOS/c15-12-6-4-11(5-7-12)13(17)8-10-18-14-3-1-2-9-16-14/h1-10H/b10-8+
InChIKeySAYIQTCKHKPWJV-CSKARUKUSA-N
XLogP4.33
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-pyridin-2-ylsulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-pyridin-2-ylsulfanylprop-2-en-1-one (CID 5372252) is (E)-1-(4-bromophenyl)-3-pyridin-2-ylsulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-pyridin-2-ylsulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-pyridin-2-ylsulfanylprop-2-en-1-one is O=C(/C=C/Sc1ccccn1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-pyridin-2-ylsulfanylprop-2-en-1-one?
The InChIKey is SAYIQTCKHKPWJV-CSKARUKUSA-N. The full InChI is InChI=1S/C14H10BrNOS/c15-12-6-4-11(5-7-12)13(17)8-10-18-14-3-1-2-9-16-14/h1-10H/b10-8+.
What are the key properties of (E)-1-(4-bromophenyl)-3-pyridin-2-ylsulfanylprop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-pyridin-2-ylsulfanylprop-2-en-1-one has a molecular weight of 320.21 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-pyridin-2-ylsulfanylprop-2-en-1-one is sourced from PubChem (CID 5372252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).