(E)-1-phenyl-5-propylsulfanylpent-1-en-3-one

C14H18OS — CID 12842167

IUPAC(E)-1-phenyl-5-propylsulfanylpent-1-en-3-one
SMILESCCCSCCC(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H18OS/c1-2-11-16-12-10-14(15)9-8-13-6-4-3-5-7-13/h3-9H,2,10-12H2,1H3/b9-8+
InChIKeyKRAFNIWKUPDFHI-CMDGGOBGSA-N
MW234.36 g/mol
LogP3.80
Rot. Bonds7

About (E)-1-phenyl-5-propylsulfanylpent-1-en-3-one

(E)-1-phenyl-5-propylsulfanylpent-1-en-3-one (PubChem CID 12842167) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is (E)-1-phenyl-5-propylsulfanylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-phenyl-5-propylsulfanylpent-1-en-3-one
PubChem CID12842167
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name(E)-1-phenyl-5-propylsulfanylpent-1-en-3-one
SMILESCCCSCCC(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H18OS/c1-2-11-16-12-10-14(15)9-8-13-6-4-3-5-7-13/h3-9H,2,10-12H2,1H3/b9-8+
InChIKeyKRAFNIWKUPDFHI-CMDGGOBGSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-1-phenyl-5-propylsulfanylpent-1-en-3-one?
The IUPAC name of (E)-1-phenyl-5-propylsulfanylpent-1-en-3-one (CID 12842167) is (E)-1-phenyl-5-propylsulfanylpent-1-en-3-one.
What is the SMILES notation for (E)-1-phenyl-5-propylsulfanylpent-1-en-3-one?
The canonical SMILES for (E)-1-phenyl-5-propylsulfanylpent-1-en-3-one is CCCSCCC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-phenyl-5-propylsulfanylpent-1-en-3-one?
The InChIKey is KRAFNIWKUPDFHI-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H18OS/c1-2-11-16-12-10-14(15)9-8-13-6-4-3-5-7-13/h3-9H,2,10-12H2,1H3/b9-8+.
What are the key properties of (E)-1-phenyl-5-propylsulfanylpent-1-en-3-one?
(E)-1-phenyl-5-propylsulfanylpent-1-en-3-one has a molecular weight of 234.36 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-5-propylsulfanylpent-1-en-3-one is sourced from PubChem (CID 12842167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).