1-ethylsulfanyl-1-(4-methoxyphenyl)penta-1,4-dien-3-one

C14H16O2S — CID 175453170

IUPAC1-ethylsulfanyl-1-(4-methoxyphenyl)penta-1,4-dien-3-one
SMILESC=CC(=O)C=C(SCC)c1ccc(OC)cc1
InChIInChI=1S/C14H16O2S/c1-4-12(15)10-14(17-5-2)11-6-8-13(16-3)9-7-11/h4,6-10H,1,5H2,2-3H3
InChIKeyOYPVTVCCNFJRLV-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.54
Rot. Bonds6

About 1-ethylsulfanyl-1-(4-methoxyphenyl)penta-1,4-dien-3-one

1-ethylsulfanyl-1-(4-methoxyphenyl)penta-1,4-dien-3-one (PubChem CID 175453170) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-ethylsulfanyl-1-(4-methoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name1-ethylsulfanyl-1-(4-methoxyphenyl)penta-1,4-dien-3-one
PubChem CID175453170
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name1-ethylsulfanyl-1-(4-methoxyphenyl)penta-1,4-dien-3-one
SMILESC=CC(=O)C=C(SCC)c1ccc(OC)cc1
InChIInChI=1S/C14H16O2S/c1-4-12(15)10-14(17-5-2)11-6-8-13(16-3)9-7-11/h4,6-10H,1,5H2,2-3H3
InChIKeyOYPVTVCCNFJRLV-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.54
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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Related Compounds

(4E)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)-6,6-dimethylhepta-1,4-dien-3-one
CID 154718589
(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 23464062
2-ethyl-1-(4-methoxyphenyl)pent-4-en-1-one
CID 10751309
2-but-3-enoxy-1-(4-methoxyphenyl)ethanone
CID 62031391
N-ethyl-4-methoxy-N-prop-2-enylbenzamide
CID 84558976
S-methylsulfanyl 4-methoxybenzenecarbothioate
CID 15469179
ethyl 2-(4-methoxybenzoyl)sulfanylacetate
CID 175225578
ethylamino 4-methoxybenzoate
CID 87829629
ethenyl 4-methoxybenzoate;propan-2-one
CID 70140612
2-[4-(4-methoxybenzoyl)phenoxy]ethyl prop-2-enoate
CID 67393291
1-methoxy-4-pent-2-en-3-ylbenzene
CID 85440848
(2-ethenylphenyl)-(4-methoxyphenyl)methanone
CID 134346906

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-1-(4-methoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of 1-ethylsulfanyl-1-(4-methoxyphenyl)penta-1,4-dien-3-one (CID 175453170) is 1-ethylsulfanyl-1-(4-methoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for 1-ethylsulfanyl-1-(4-methoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for 1-ethylsulfanyl-1-(4-methoxyphenyl)penta-1,4-dien-3-one is C=CC(=O)C=C(SCC)c1ccc(OC)cc1.
What is the InChIKey of 1-ethylsulfanyl-1-(4-methoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is OYPVTVCCNFJRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-4-12(15)10-14(17-5-2)11-6-8-13(16-3)9-7-11/h4,6-10H,1,5H2,2-3H3.
What are the key properties of 1-ethylsulfanyl-1-(4-methoxyphenyl)penta-1,4-dien-3-one?
1-ethylsulfanyl-1-(4-methoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 248.35 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-1-(4-methoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 175453170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).