1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone

C12H16O2S — CID 82128115

IUPAC1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone
SMILESCCOc1cc(C)c(C(=O)CS)cc1C
InChIInChI=1S/C12H16O2S/c1-4-14-12-6-8(2)10(5-9(12)3)11(13)7-15/h5-6,15H,4,7H2,1-3H3
InChIKeyWOEBGCWTDKIZGC-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.81
Rot. Bonds4

About 1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone

1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone (PubChem CID 82128115) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone.

Molecular Properties

Compound Name1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone
PubChem CID82128115
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone
SMILESCCOc1cc(C)c(C(=O)CS)cc1C
InChIInChI=1S/C12H16O2S/c1-4-14-12-6-8(2)10(5-9(12)3)11(13)7-15/h5-6,15H,4,7H2,1-3H3
InChIKeyWOEBGCWTDKIZGC-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.81
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

2-amino-1-(4-ethoxy-2,5-dimethylphenyl)ethanone
CID 82048712
ethyl 4-ethoxy-2,5-dimethylbenzoate
CID 82552309
1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone
CID 116829864
1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-dione
CID 94686162
2-(4-ethoxy-2,5-dimethylphenyl)-N-methyl-2-oxoacetamide
CID 82116584
1-(2-ethoxy-4,5-dimethylphenyl)propan-1-one
CID 82053867
(4-ethoxy-2,5-dimethylphenyl)-phenylmethanone
CID 82628812
(Z)-2-(4-ethoxy-2,5-dimethylphenyl)but-2-enedioic acid
CID 82122325
4-ethoxy-N-(2-hydroxyethyl)-2,5-dimethylbenzamide
CID 96661430
2-chloro-1-(2,5-dimethyl-4-propoxyphenyl)ethanone
CID 82053559
2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone
CID 82295620
(4-ethoxy-2,5-dimethylphenyl)-piperidin-1-ylmethanone
CID 110761639

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone?
The IUPAC name of 1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone (CID 82128115) is 1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone.
What is the SMILES notation for 1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone?
The canonical SMILES for 1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone is CCOc1cc(C)c(C(=O)CS)cc1C.
What is the InChIKey of 1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone?
The InChIKey is WOEBGCWTDKIZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-4-14-12-6-8(2)10(5-9(12)3)11(13)7-15/h5-6,15H,4,7H2,1-3H3.
What are the key properties of 1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone?
1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone has a molecular weight of 224.32 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone is sourced from PubChem (CID 82128115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).