1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone

C12H16O2S — CID 116829931

IUPAC1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone
SMILESCOc1cc(C)c(C(=O)CS)c(C)c1C
InChIInChI=1S/C12H16O2S/c1-7-5-11(14-4)8(2)9(3)12(7)10(13)6-15/h5,15H,6H2,1-4H3
InChIKeyLNTZUZXNPVMCLC-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.73
Rot. Bonds3

About 1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone

1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone (PubChem CID 116829931) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone.

Molecular Properties

Compound Name1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone
PubChem CID116829931
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone
SMILESCOc1cc(C)c(C(=O)CS)c(C)c1C
InChIInChI=1S/C12H16O2S/c1-7-5-11(14-4)8(2)9(3)12(7)10(13)6-15/h5,15H,6H2,1-4H3
InChIKeyLNTZUZXNPVMCLC-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
CID 82552645
1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-sulfanylethanone
CID 116829944
3-amino-2-hydroxy-1-(4-methoxy-2,3,6-trimethylphenyl)propan-1-one
CID 116826679
4-methoxy-N',N',2,3,6-pentamethylbenzohydrazide
CID 116848027
1-(2,5-dimethoxy-3,6-dimethylphenyl)-2-(methylamino)ethanone
CID 117347100
2,5-dimethoxy-3,6-dimethylbenzoic acid
CID 23538696
(4-methoxy-2,3,6-trimethylanilino)methanethiol
CID 115227686
1-(3-chloro-4-methoxy-2,6-dimethylphenyl)-2-(methylamino)ethanone
CID 84702868
3-(4-methoxy-2,3,6-trimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919415
(3-aminocyclobutyl)-(4-methoxy-2,3,6-trimethylphenyl)methanone
CID 116917786
2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone
CID 82266293
methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
CID 82552629

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone?
The IUPAC name of 1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone (CID 116829931) is 1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone.
What is the SMILES notation for 1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone?
The canonical SMILES for 1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone is COc1cc(C)c(C(=O)CS)c(C)c1C.
What is the InChIKey of 1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone?
The InChIKey is LNTZUZXNPVMCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-7-5-11(14-4)8(2)9(3)12(7)10(13)6-15/h5,15H,6H2,1-4H3.
What are the key properties of 1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone?
1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone has a molecular weight of 224.32 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone is sourced from PubChem (CID 116829931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).