1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one

C14H18O2S — CID 173499199

IUPAC1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one
SMILESCOc1ccc(C(=O)C=C(S)C(C)(C)C)cc1
InChIInChI=1S/C14H18O2S/c1-14(2,3)13(17)9-12(15)10-5-7-11(16-4)8-6-10/h5-9,17H,1-4H3
InChIKeyMSDNCMJGOMRTRL-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.74
Rot. Bonds3

About 1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one

1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one (PubChem CID 173499199) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one
PubChem CID173499199
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one
SMILESCOc1ccc(C(=O)C=C(S)C(C)(C)C)cc1
InChIInChI=1S/C14H18O2S/c1-14(2,3)13(17)9-12(15)10-5-7-11(16-4)8-6-10/h5-9,17H,1-4H3
InChIKeyMSDNCMJGOMRTRL-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one
CID 135039822
(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane
CID 145267325
CID 59098785
CID 59098785
(Z)-3-alumanyloxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 157274158
1-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 2825443
[(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate
CID 169006937
(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one
CID 102451178
bis(carbamothioic S-acid);3-hydroxy-1-(4-methoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one;methane
CID 173052865
3-chloro-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27468
(E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one
CID 59487970
(E)-3-(4-methoxyphenyl)-1-phenylpent-2-en-1-one
CID 135075979
4-methoxybenzoic acid;silver
CID 140722019

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one?
The IUPAC name of 1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one (CID 173499199) is 1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one is COc1ccc(C(=O)C=C(S)C(C)(C)C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one?
The InChIKey is MSDNCMJGOMRTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-14(2,3)13(17)9-12(15)10-5-7-11(16-4)8-6-10/h5-9,17H,1-4H3.
What are the key properties of 1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one?
1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one has a molecular weight of 250.36 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one is sourced from PubChem (CID 173499199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).