1-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propan-1-one

C16H15ClO2S — CID 63649694

IUPAC1-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propan-1-one
SMILESCSc1ccc(OC(C)C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C16H15ClO2S/c1-11(16(18)12-4-3-5-13(17)10-12)19-14-6-8-15(20-2)9-7-14/h3-11H,1-2H3
InChIKeyLYNKSLFQWLSJQZ-UHFFFAOYSA-N
MW306.81 g/mol
LogP4.71
Rot. Bonds5

About 1-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propan-1-one

1-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propan-1-one (PubChem CID 63649694) has the molecular formula C16H15ClO2S and a molecular weight of 306.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propan-1-one
PubChem CID63649694
Molecular FormulaC16H15ClO2S
Molecular Weight306.81 g/mol
Exact Mass306.05
IUPAC Name1-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propan-1-one
SMILESCSc1ccc(OC(C)C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C16H15ClO2S/c1-11(16(18)12-4-3-5-13(17)10-12)19-14-6-8-15(20-2)9-7-14/h3-11H,1-2H3
InChIKeyLYNKSLFQWLSJQZ-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propanamide
CID 7893717
4-chloro-N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]benzamide
CID 19645145
1-(3-chlorophenyl)-2-(2-fluorophenoxy)propan-1-one
CID 43412974
1-(3-chlorophenyl)-2-(2,3-dichlorophenoxy)propan-1-one
CID 60624707
1-(3-chlorophenyl)-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 43232367
N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-methoxybenzamide
CID 19645150
(2S)-2-(4-chlorophenoxy)-1-phenylpropan-1-one
CID 94165642
N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-2-methylbenzamide
CID 19645144
4-chloro-N-[3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]benzamide
CID 19645135
N-[4-[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]thiophene-2-carboxamide
CID 1218507
N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide
CID 19645148
4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 114323738

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propan-1-one (CID 63649694) is 1-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propan-1-one is CSc1ccc(OC(C)C(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propan-1-one?
The InChIKey is LYNKSLFQWLSJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2S/c1-11(16(18)12-4-3-5-13(17)10-12)19-14-6-8-15(20-2)9-7-14/h3-11H,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propan-1-one?
1-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propan-1-one has a molecular weight of 306.81 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propan-1-one is sourced from PubChem (CID 63649694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).