1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one

C11H13ClO2S — CID 166641869

IUPAC1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one
SMILESCCOc1ccc(C(Cl)C(C)=O)cc1S
InChIInChI=1S/C11H13ClO2S/c1-3-14-9-5-4-8(6-10(9)15)11(12)7(2)13/h4-6,11,15H,3H2,1-2H3
InChIKeyATZLNHYNIHVOHR-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.24
Rot. Bonds4

About 1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one

1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one (PubChem CID 166641869) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is 1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one
PubChem CID166641869
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Name1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one
SMILESCCOc1ccc(C(Cl)C(C)=O)cc1S
InChIInChI=1S/C11H13ClO2S/c1-3-14-9-5-4-8(6-10(9)15)11(12)7(2)13/h4-6,11,15H,3H2,1-2H3
InChIKeyATZLNHYNIHVOHR-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one
CID 131296243
2-[3-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656857
1-chloro-1-(2,5-diethoxyphenyl)propan-2-one
CID 166641878
1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one
CID 131321559
2-chloro-2-(3-chloro-4-ethoxyphenyl)acetic acid
CID 82296775
2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid
CID 82288310
2-[4-(1-chloro-2-oxopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657586
2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656929
1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one
CID 166641859
ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate
CID 116863125
1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one
CID 166640934
1-amino-1-(3-chloro-4-ethoxyphenyl)propan-2-one
CID 116859678

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one?
The IUPAC name of 1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one (CID 166641869) is 1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one?
The canonical SMILES for 1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one is CCOc1ccc(C(Cl)C(C)=O)cc1S.
What is the InChIKey of 1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one?
The InChIKey is ATZLNHYNIHVOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-3-14-9-5-4-8(6-10(9)15)11(12)7(2)13/h4-6,11,15H,3H2,1-2H3.
What are the key properties of 1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one?
1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one has a molecular weight of 244.74 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one is sourced from PubChem (CID 166641869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).