1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one

C17H17ClO2S — CID 64635129

IUPAC1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one
SMILESCc1cccc(CS(=O)C(C)C(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H17ClO2S/c1-12-5-3-6-14(9-12)11-21(20)13(2)17(19)15-7-4-8-16(18)10-15/h3-10,13H,11H2,1-2H3
InChIKeyJJKMFCQHCGPBIY-UHFFFAOYSA-N
MW320.84 g/mol
LogP4.17
Rot. Bonds5

About 1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one

1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one (PubChem CID 64635129) has the molecular formula C17H17ClO2S and a molecular weight of 320.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one
PubChem CID64635129
Molecular FormulaC17H17ClO2S
Molecular Weight320.84 g/mol
Exact Mass320.06
IUPAC Name1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one
SMILESCc1cccc(CS(=O)C(C)C(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H17ClO2S/c1-12-5-3-6-14(9-12)11-21(20)13(2)17(19)15-7-4-8-16(18)10-15/h3-10,13H,11H2,1-2H3
InChIKeyJJKMFCQHCGPBIY-UHFFFAOYSA-N
XLogP4.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-methylphenyl)methylsulfinyl]-1-phenylpropan-1-one
CID 64635692
3-[(3-methylphenyl)methylsulfinyl]butan-2-one
CID 64637393
1-(3-chlorophenyl)-2-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one
CID 62031336
1-(3-chlorophenyl)-3-(3-methylphenyl)propan-1-one
CID 24725678
(2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide
CID 95278864
N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
CID 64659965
2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 79414784
(2R)-2-[(R)-(3-methylphenyl)methylsulfinyl]-N-propylpropanamide
CID 95329730
(2R)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-propylpropanamide
CID 95329028
2-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 62766231
3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
CID 64658206
1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one
CID 153145267

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one (CID 64635129) is 1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one is Cc1cccc(CS(=O)C(C)C(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one?
The InChIKey is JJKMFCQHCGPBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2S/c1-12-5-3-6-14(9-12)11-21(20)13(2)17(19)15-7-4-8-16(18)10-15/h3-10,13H,11H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one?
1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one has a molecular weight of 320.84 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one is sourced from PubChem (CID 64635129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).