1-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one

C17H17ClO2S — CID 66086002

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one
SMILESCOc1ccc(Cl)cc1CC(=O)CSc1cccc(C)c1
InChIInChI=1S/C17H17ClO2S/c1-12-4-3-5-16(8-12)21-11-15(19)10-13-9-14(18)6-7-17(13)20-2/h3-9H,10-11H2,1-2H3
InChIKeyCZEQXEWTZDACJY-UHFFFAOYSA-N
MW320.84 g/mol
LogP4.56
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one

1-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one (PubChem CID 66086002) has the molecular formula C17H17ClO2S and a molecular weight of 320.84 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one
PubChem CID66086002
Molecular FormulaC17H17ClO2S
Molecular Weight320.84 g/mol
Exact Mass320.06
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one
SMILESCOc1ccc(Cl)cc1CC(=O)CSc1cccc(C)c1
InChIInChI=1S/C17H17ClO2S/c1-12-4-3-5-16(8-12)21-11-15(19)10-13-9-14(18)6-7-17(13)20-2/h3-9H,10-11H2,1-2H3
InChIKeyCZEQXEWTZDACJY-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluoro-3-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one
CID 104793476
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62620437
1-(5-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)propan-2-one
CID 62620945
1-(3,5-difluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-one
CID 105405333
1-(3-bromophenyl)sulfanyl-3-(2-methoxyphenyl)propan-2-one
CID 66142964
1-(3-methylphenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-one
CID 66087741
1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 62620064
1-(2-fluoro-3-methoxyphenyl)-3-(3-fluorophenyl)sulfanylpropan-2-one
CID 104793473
1-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)sulfanylpropan-2-one
CID 114854003
1-(5-chloro-2-methoxyphenyl)-2-(3-fluorophenyl)sulfanylethanone
CID 66072256
1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 65133136
1-(3-chlorophenyl)sulfanylbutan-2-one
CID 62648231

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one (CID 66086002) is 1-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one is COc1ccc(Cl)cc1CC(=O)CSc1cccc(C)c1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one?
The InChIKey is CZEQXEWTZDACJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2S/c1-12-4-3-5-16(8-12)21-11-15(19)10-13-9-14(18)6-7-17(13)20-2/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one?
1-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one has a molecular weight of 320.84 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one is sourced from PubChem (CID 66086002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).