(E)-6-[(5-methyl-2-pyridinyl)sulfanyl]hex-3-en-2-one

C12H15NOS — CID 90335629

IUPAC(E)-6-[(5-methyl-2-pyridinyl)sulfanyl]hex-3-en-2-one
SMILESCC(=O)/C=C/CCSc1ccc(C)cn1
InChIInChI=1S/C12H15NOS/c1-10-6-7-12(13-9-10)15-8-4-3-5-11(2)14/h3,5-7,9H,4,8H2,1-2H3/b5-3+
InChIKeyBDZCJAIVIJAKJU-HWKANZROSA-N
MW221.33 g/mol
LogP3.02
Rot. Bonds5

About (E)-6-[(5-methyl-2-pyridinyl)sulfanyl]hex-3-en-2-one

(E)-6-[(5-methyl-2-pyridinyl)sulfanyl]hex-3-en-2-one (PubChem CID 90335629) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is (E)-6-[(5-methyl-2-pyridinyl)sulfanyl]hex-3-en-2-one.

Molecular Properties

Compound Name(E)-6-[(5-methyl-2-pyridinyl)sulfanyl]hex-3-en-2-one
PubChem CID90335629
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name(E)-6-[(5-methyl-2-pyridinyl)sulfanyl]hex-3-en-2-one
SMILESCC(=O)/C=C/CCSc1ccc(C)cn1
InChIInChI=1S/C12H15NOS/c1-10-6-7-12(13-9-10)15-8-4-3-5-11(2)14/h3,5-7,9H,4,8H2,1-2H3/b5-3+
InChIKeyBDZCJAIVIJAKJU-HWKANZROSA-N
XLogP3.02
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[(5-methyl-2-pyridinyl)sulfanyl]hex-3-en-2-one?
The IUPAC name of (E)-6-[(5-methyl-2-pyridinyl)sulfanyl]hex-3-en-2-one (CID 90335629) is (E)-6-[(5-methyl-2-pyridinyl)sulfanyl]hex-3-en-2-one.
What is the SMILES notation for (E)-6-[(5-methyl-2-pyridinyl)sulfanyl]hex-3-en-2-one?
The canonical SMILES for (E)-6-[(5-methyl-2-pyridinyl)sulfanyl]hex-3-en-2-one is CC(=O)/C=C/CCSc1ccc(C)cn1.
What is the InChIKey of (E)-6-[(5-methyl-2-pyridinyl)sulfanyl]hex-3-en-2-one?
The InChIKey is BDZCJAIVIJAKJU-HWKANZROSA-N. The full InChI is InChI=1S/C12H15NOS/c1-10-6-7-12(13-9-10)15-8-4-3-5-11(2)14/h3,5-7,9H,4,8H2,1-2H3/b5-3+.
What are the key properties of (E)-6-[(5-methyl-2-pyridinyl)sulfanyl]hex-3-en-2-one?
(E)-6-[(5-methyl-2-pyridinyl)sulfanyl]hex-3-en-2-one has a molecular weight of 221.33 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[(5-methyl-2-pyridinyl)sulfanyl]hex-3-en-2-one is sourced from PubChem (CID 90335629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).