1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one

C19H22O3S — CID 60603523

IUPAC1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
SMILESCOc1ccc(C(=O)C(C)Sc2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C19H22O3S/c1-12-6-8-16(10-13(12)2)23-14(3)19(20)15-7-9-17(21-4)18(11-15)22-5/h6-11,14H,1-5H3
InChIKeyPUSLEXLMLRFBAW-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.68
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one

1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one (PubChem CID 60603523) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
PubChem CID60603523
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
SMILESCOc1ccc(C(=O)C(C)Sc2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C19H22O3S/c1-12-6-8-16(10-13(12)2)23-14(3)19(20)15-7-9-17(21-4)18(11-15)22-5/h6-11,14H,1-5H3
InChIKeyPUSLEXLMLRFBAW-UHFFFAOYSA-N
XLogP4.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethylphenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one
CID 43413679
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23095968
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one
CID 63407823
1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one
CID 60603755
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 2635570
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N,N-dimethylpropanamide
CID 28635203
3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 116918171
1-(3,4-dimethoxyphenyl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one
CID 51099617
N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902697
3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18902724
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 93486919

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one (CID 60603523) is 1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one is COc1ccc(C(=O)C(C)Sc2ccc(C)c(C)c2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one?
The InChIKey is PUSLEXLMLRFBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S/c1-12-6-8-16(10-13(12)2)23-14(3)19(20)15-7-9-17(21-4)18(11-15)22-5/h6-11,14H,1-5H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one?
1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one has a molecular weight of 330.45 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 60603523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).