2-(3,4-dimethoxy-2-methylphenyl)sulfanyl-1-phenylethanone

C17H18O3S — CID 91880309

IUPAC2-(3,4-dimethoxy-2-methylphenyl)sulfanyl-1-phenylethanone
SMILESCOc1ccc(SCC(=O)c2ccccc2)c(C)c1OC
InChIInChI=1S/C17H18O3S/c1-12-16(10-9-15(19-2)17(12)20-3)21-11-14(18)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
InChIKeyBMPUUAMTBVDIJO-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.99
Rot. Bonds6

About 2-(3,4-dimethoxy-2-methylphenyl)sulfanyl-1-phenylethanone

2-(3,4-dimethoxy-2-methylphenyl)sulfanyl-1-phenylethanone (PubChem CID 91880309) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-2-methylphenyl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxy-2-methylphenyl)sulfanyl-1-phenylethanone
PubChem CID91880309
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name2-(3,4-dimethoxy-2-methylphenyl)sulfanyl-1-phenylethanone
SMILESCOc1ccc(SCC(=O)c2ccccc2)c(C)c1OC
InChIInChI=1S/C17H18O3S/c1-12-16(10-9-15(19-2)17(12)20-3)21-11-14(18)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
InChIKeyBMPUUAMTBVDIJO-UHFFFAOYSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-hydroxy-3,4-dimethoxyphenyl)sulfanyl-1-phenylethanone
CID 91880310
1-phenyl-2-(2,3,4-trimethoxyphenyl)ethanone
CID 10108046
2-(2-methoxyphenyl)sulfanyl-1-(4-methylsulfanylphenyl)ethanone
CID 61292075
[2-(hydroxymethyl)-3,4-dimethoxyphenyl]-phenylmethanone
CID 58297973
1,5-diphenyl-3-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 2731026
2-(2,4-dimethylphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220191
1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone
CID 43231211
4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile
CID 61290551
(2-benzoyl-3,4-dimethoxyphenyl)-phenylmethanone
CID 175021550
2,3,4,5-tetramethyl-6-phenacylsulfanylbenzoic acid
CID 20691400
2-(2,5-dimethoxy-3,4-dimethylphenyl)sulfanylacetic acid
CID 116853665
2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
CID 82052354

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-2-methylphenyl)sulfanyl-1-phenylethanone?
The IUPAC name of 2-(3,4-dimethoxy-2-methylphenyl)sulfanyl-1-phenylethanone (CID 91880309) is 2-(3,4-dimethoxy-2-methylphenyl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(3,4-dimethoxy-2-methylphenyl)sulfanyl-1-phenylethanone?
The canonical SMILES for 2-(3,4-dimethoxy-2-methylphenyl)sulfanyl-1-phenylethanone is COc1ccc(SCC(=O)c2ccccc2)c(C)c1OC.
What is the InChIKey of 2-(3,4-dimethoxy-2-methylphenyl)sulfanyl-1-phenylethanone?
The InChIKey is BMPUUAMTBVDIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-12-16(10-9-15(19-2)17(12)20-3)21-11-14(18)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxy-2-methylphenyl)sulfanyl-1-phenylethanone?
2-(3,4-dimethoxy-2-methylphenyl)sulfanyl-1-phenylethanone has a molecular weight of 302.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-2-methylphenyl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 91880309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).