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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4,4,4-trichloro-1-(2-hydroxy-4-methoxyphenyl)but-2-en-1-one
CID 4612078
(E)-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 12741452
1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 126484430
3-(3,5-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 74327076
2-hydroxy-N-[4-[(2-hydroxy-4-methoxybenzoyl)amino]phenyl]-4-methoxybenzamide
CID 23249025
(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 8569
ethane;2-hydroxy-4-methoxy-N,N-dimethylbenzamide
CID 144990982
1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
CID 14018354
(2-hydroxy-4-methoxyphenyl)-oxomethanesulfonic acid
CID 141261385
(Z)-1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 92908968
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 146223481
2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenol
CID 137082808

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).