1-(2-hydroxy-4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

C12H14O3S2 — CID 10802003

IUPAC1-(2-hydroxy-4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=C(SC)SC)c(O)c1
InChIInChI=1S/C12H14O3S2/c1-15-8-4-5-9(10(13)6-8)11(14)7-12(16-2)17-3/h4-7,13H,1-3H3
InChIKeySHZDSNPMKOEBEL-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.15
Rot. Bonds5

About 1-(2-hydroxy-4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

1-(2-hydroxy-4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one (PubChem CID 10802003) has the molecular formula C12H14O3S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-(2-hydroxy-4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-hydroxy-4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
PubChem CID10802003
Molecular FormulaC12H14O3S2
Molecular Weight270.38 g/mol
Exact Mass270.04
IUPAC Name1-(2-hydroxy-4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=C(SC)SC)c(O)c1
InChIInChI=1S/C12H14O3S2/c1-15-8-4-5-9(10(13)6-8)11(14)7-12(16-2)17-3/h4-7,13H,1-3H3
InChIKeySHZDSNPMKOEBEL-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(2-hydroxy-4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The IUPAC name of 1-(2-hydroxy-4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one (CID 10802003) is 1-(2-hydroxy-4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-hydroxy-4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The canonical SMILES for 1-(2-hydroxy-4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one is COc1ccc(C(=O)C=C(SC)SC)c(O)c1.
What is the InChIKey of 1-(2-hydroxy-4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The InChIKey is SHZDSNPMKOEBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S2/c1-15-8-4-5-9(10(13)6-8)11(14)7-12(16-2)17-3/h4-7,13H,1-3H3.
What are the key properties of 1-(2-hydroxy-4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
1-(2-hydroxy-4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one has a molecular weight of 270.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one is sourced from PubChem (CID 10802003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).