1-chloro-1-(3-ethoxy-5-methylsulfanylphenyl)propan-2-one

C12H15ClO2S — CID 131271223

IUPAC1-chloro-1-(3-ethoxy-5-methylsulfanylphenyl)propan-2-one
SMILESCCOc1cc(SC)cc(C(Cl)C(C)=O)c1
InChIInChI=1S/C12H15ClO2S/c1-4-15-10-5-9(12(13)8(2)14)6-11(7-10)16-3/h5-7,12H,4H2,1-3H3
InChIKeyILXUMKIJBLVGAQ-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.68
Rot. Bonds5

About 1-chloro-1-(3-ethoxy-5-methylsulfanylphenyl)propan-2-one

1-chloro-1-(3-ethoxy-5-methylsulfanylphenyl)propan-2-one (PubChem CID 131271223) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is 1-chloro-1-(3-ethoxy-5-methylsulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-1-(3-ethoxy-5-methylsulfanylphenyl)propan-2-one
PubChem CID131271223
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Name1-chloro-1-(3-ethoxy-5-methylsulfanylphenyl)propan-2-one
SMILESCCOc1cc(SC)cc(C(Cl)C(C)=O)c1
InChIInChI=1S/C12H15ClO2S/c1-4-15-10-5-9(12(13)8(2)14)6-11(7-10)16-3/h5-7,12H,4H2,1-3H3
InChIKeyILXUMKIJBLVGAQ-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloro-1-(3-ethoxy-5-methylsulfanylphenyl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-1-(3-methylsulfanyl-5-sulfanylphenyl)propan-2-one
CID 130901080
1-bromo-3-ethoxy-5-methylsulfanylbenzene
CID 164894269
3-ethoxy-5-methylsulfanylbenzaldehyde
CID 171367313
1-chloro-1-(2,5-diethoxyphenyl)propan-2-one
CID 166641878
1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one
CID 166641869
2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid
CID 170837498
[3-(diacetyloxymethyl)-5-ethoxyphenyl] acetate
CID 22116393
1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one
CID 131296243
1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one
CID 131256210
2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile
CID 131325053
1-[3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 170996432
1-chloro-1-(3,5-diaminophenyl)propan-2-one
CID 131191279

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(3-ethoxy-5-methylsulfanylphenyl)propan-2-one?
The IUPAC name of 1-chloro-1-(3-ethoxy-5-methylsulfanylphenyl)propan-2-one (CID 131271223) is 1-chloro-1-(3-ethoxy-5-methylsulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-chloro-1-(3-ethoxy-5-methylsulfanylphenyl)propan-2-one?
The canonical SMILES for 1-chloro-1-(3-ethoxy-5-methylsulfanylphenyl)propan-2-one is CCOc1cc(SC)cc(C(Cl)C(C)=O)c1.
What is the InChIKey of 1-chloro-1-(3-ethoxy-5-methylsulfanylphenyl)propan-2-one?
The InChIKey is ILXUMKIJBLVGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-4-15-10-5-9(12(13)8(2)14)6-11(7-10)16-3/h5-7,12H,4H2,1-3H3.
What are the key properties of 1-chloro-1-(3-ethoxy-5-methylsulfanylphenyl)propan-2-one?
1-chloro-1-(3-ethoxy-5-methylsulfanylphenyl)propan-2-one has a molecular weight of 258.77 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(3-ethoxy-5-methylsulfanylphenyl)propan-2-one is sourced from PubChem (CID 131271223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).