1-(2-hydroxy-5-methoxy-4-methylphenyl)-3-phenylsulfanylpropan-1-one

C17H18O3S — CID 56957684

IUPAC1-(2-hydroxy-5-methoxy-4-methylphenyl)-3-phenylsulfanylpropan-1-one
SMILESCOc1cc(C(=O)CCSc2ccccc2)c(O)cc1C
InChIInChI=1S/C17H18O3S/c1-12-10-16(19)14(11-17(12)20-2)15(18)8-9-21-13-6-4-3-5-7-13/h3-7,10-11,19H,8-9H2,1-2H3
InChIKeyPAUXFNXLPBZOJJ-UHFFFAOYSA-N
MW302.39 g/mol
LogP4.07
Rot. Bonds6

About 1-(2-hydroxy-5-methoxy-4-methylphenyl)-3-phenylsulfanylpropan-1-one

1-(2-hydroxy-5-methoxy-4-methylphenyl)-3-phenylsulfanylpropan-1-one (PubChem CID 56957684) has the molecular formula C17H18O3S and a molecular weight of 302.39 g/mol. Its IUPAC name is 1-(2-hydroxy-5-methoxy-4-methylphenyl)-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(2-hydroxy-5-methoxy-4-methylphenyl)-3-phenylsulfanylpropan-1-one
PubChem CID56957684
Molecular FormulaC17H18O3S
Molecular Weight302.39 g/mol
Exact Mass302.10
IUPAC Name1-(2-hydroxy-5-methoxy-4-methylphenyl)-3-phenylsulfanylpropan-1-one
SMILESCOc1cc(C(=O)CCSc2ccccc2)c(O)cc1C
InChIInChI=1S/C17H18O3S/c1-12-10-16(19)14(11-17(12)20-2)15(18)8-9-21-13-6-4-3-5-7-13/h3-7,10-11,19H,8-9H2,1-2H3
InChIKeyPAUXFNXLPBZOJJ-UHFFFAOYSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-hydroxy-5-methoxy-4-methylphenyl)-3-phenylsulfanylpropan-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

(2-hydroxy-5-methoxy-4-methylphenyl)-phenylmethanone;methane
CID 175255493
3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)propan-1-one
CID 45278530
2-methoxy-N,6-dimethyl-N-(2-phenylsulfanylethyl)benzamide
CID 131916444
3-amino-1-(4-chloro-2-hydroxy-5-methoxyphenyl)propan-1-one
CID 117331390
1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732
N-[(2-methoxyphenyl)methyl]-N-methyl-3-phenylsulfanylpropanamide
CID 46778454
4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid
CID 79227563
1,5-dimethoxy-2-methyl-4-phenylsulfanylbenzene
CID 10515507
N-(3-acetamido-4-methoxyphenyl)-3-phenylsulfanylpropanamide
CID 33307064
2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
CID 82052354
2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 93191547
3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid
CID 116852898

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-methoxy-4-methylphenyl)-3-phenylsulfanylpropan-1-one?
The IUPAC name of 1-(2-hydroxy-5-methoxy-4-methylphenyl)-3-phenylsulfanylpropan-1-one (CID 56957684) is 1-(2-hydroxy-5-methoxy-4-methylphenyl)-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-(2-hydroxy-5-methoxy-4-methylphenyl)-3-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-(2-hydroxy-5-methoxy-4-methylphenyl)-3-phenylsulfanylpropan-1-one is COc1cc(C(=O)CCSc2ccccc2)c(O)cc1C.
What is the InChIKey of 1-(2-hydroxy-5-methoxy-4-methylphenyl)-3-phenylsulfanylpropan-1-one?
The InChIKey is PAUXFNXLPBZOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-12-10-16(19)14(11-17(12)20-2)15(18)8-9-21-13-6-4-3-5-7-13/h3-7,10-11,19H,8-9H2,1-2H3.
What are the key properties of 1-(2-hydroxy-5-methoxy-4-methylphenyl)-3-phenylsulfanylpropan-1-one?
1-(2-hydroxy-5-methoxy-4-methylphenyl)-3-phenylsulfanylpropan-1-one has a molecular weight of 302.39 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-methoxy-4-methylphenyl)-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 56957684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).