1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone

C11H14O2S — CID 116829864

IUPAC1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone
SMILESCCOc1ccc(C(=O)CS)cc1C
InChIInChI=1S/C11H14O2S/c1-3-13-11-5-4-9(6-8(11)2)10(12)7-14/h4-6,14H,3,7H2,1-2H3
InChIKeyOICRZCNWMSVERM-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.51
Rot. Bonds4

About 1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone

1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone (PubChem CID 116829864) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone.

Molecular Properties

Compound Name1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone
PubChem CID116829864
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone
SMILESCCOc1ccc(C(=O)CS)cc1C
InChIInChI=1S/C11H14O2S/c1-3-13-11-5-4-9(6-8(11)2)10(12)7-14/h4-6,14H,3,7H2,1-2H3
InChIKeyOICRZCNWMSVERM-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.51
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-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
CID 82482827
1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone
CID 82128115
2-(4-ethoxy-3-methylphenyl)-2-oxoacetamide
CID 116924441
1-(3,4-dimethylphenyl)-2-sulfanylethanone
CID 82125292
(E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid
CID 82051437
(4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone
CID 116826439
N-(2-acetamidoethyl)-4-ethoxy-3-methylbenzamide
CID 110762173
ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate
CID 18918343
4-ethoxy-N'-hydroxy-3-methylbenzenecarboximidamide
CID 60929088
1-(4-ethoxy-3-methylphenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826758
2-propoxyethyl 4-ethoxy-3-methylbenzoate
CID 86939194
2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918521

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone?
The IUPAC name of 1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone (CID 116829864) is 1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone.
What is the SMILES notation for 1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone?
The canonical SMILES for 1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone is CCOc1ccc(C(=O)CS)cc1C.
What is the InChIKey of 1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone?
The InChIKey is OICRZCNWMSVERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-3-13-11-5-4-9(6-8(11)2)10(12)7-14/h4-6,14H,3,7H2,1-2H3.
What are the key properties of 1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone?
1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone has a molecular weight of 210.30 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone is sourced from PubChem (CID 116829864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).