1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-sulfanylethanone

C12H16O3S — CID 116829944

IUPAC1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-sulfanylethanone
SMILESCOc1cc(C(=O)CS)c(OC)c(C)c1C
InChIInChI=1S/C12H16O3S/c1-7-8(2)12(15-4)9(10(13)6-16)5-11(7)14-3/h5,16H,6H2,1-4H3
InChIKeyBTKXTFLWAYPPSM-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.43
Rot. Bonds4

About 1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-sulfanylethanone

1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-sulfanylethanone (PubChem CID 116829944) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-sulfanylethanone
PubChem CID116829944
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-sulfanylethanone
SMILESCOc1cc(C(=O)CS)c(OC)c(C)c1C
InChIInChI=1S/C12H16O3S/c1-7-8(2)12(15-4)9(10(13)6-16)5-11(7)14-3/h5,16H,6H2,1-4H3
InChIKeyBTKXTFLWAYPPSM-UHFFFAOYSA-N
XLogP2.43
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone
CID 116829931
methyl 2-(2,5-dimethoxy-3,4-dimethylphenyl)prop-2-enoate
CID 116843292
4-amino-1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-methylbutan-1-one
CID 116916071
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone
CID 116829936
methyl 2-(2,5-dimethoxy-3,4-dimethylphenyl)acetate
CID 15812003
2,5-dimethoxy-3,4-dimethylphenol
CID 84658444
3-amino-1-(4-chloro-2-methoxy-3,5-dimethylphenyl)propan-1-one
CID 117356323
2-(2,5-dimethoxy-3,4-dimethylphenyl)sulfanylacetic acid
CID 116853665
methyl 3-(2,5-dimethoxy-3,4-dimethylphenyl)propanoate
CID 116927465
1-(4-methoxy-2,3,5-trimethylphenyl)butan-1-one
CID 82053774
1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-methylpropan-2-ol
CID 116928719
1-(2,4-dimethoxy-3-methylphenyl)-3,3-dimethylbutan-1-one
CID 95461337

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-sulfanylethanone?
The IUPAC name of 1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-sulfanylethanone (CID 116829944) is 1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-sulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-sulfanylethanone?
The canonical SMILES for 1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-sulfanylethanone is COc1cc(C(=O)CS)c(OC)c(C)c1C.
What is the InChIKey of 1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-sulfanylethanone?
The InChIKey is BTKXTFLWAYPPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-7-8(2)12(15-4)9(10(13)6-16)5-11(7)14-3/h5,16H,6H2,1-4H3.
What are the key properties of 1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-sulfanylethanone?
1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-sulfanylethanone has a molecular weight of 240.32 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-sulfanylethanone is sourced from PubChem (CID 116829944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).