1-butan-2-ylsulfanyl-3-(2,3-dichlorophenyl)propan-2-one

C13H16Cl2OS — CID 107307896

IUPAC1-butan-2-ylsulfanyl-3-(2,3-dichlorophenyl)propan-2-one
SMILESCCC(C)SCC(=O)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C13H16Cl2OS/c1-3-9(2)17-8-11(16)7-10-5-4-6-12(14)13(10)15/h4-6,9H,3,7-8H2,1-2H3
InChIKeyIUZJNRLEVVRXGY-UHFFFAOYSA-N
MW291.24 g/mol
LogP4.64
Rot. Bonds6

About 1-butan-2-ylsulfanyl-3-(2,3-dichlorophenyl)propan-2-one

1-butan-2-ylsulfanyl-3-(2,3-dichlorophenyl)propan-2-one (PubChem CID 107307896) has the molecular formula C13H16Cl2OS and a molecular weight of 291.24 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-3-(2,3-dichlorophenyl)propan-2-one.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-3-(2,3-dichlorophenyl)propan-2-one
PubChem CID107307896
Molecular FormulaC13H16Cl2OS
Molecular Weight291.24 g/mol
Exact Mass290.03
IUPAC Name1-butan-2-ylsulfanyl-3-(2,3-dichlorophenyl)propan-2-one
SMILESCCC(C)SCC(=O)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C13H16Cl2OS/c1-3-9(2)17-8-11(16)7-10-5-4-6-12(14)13(10)15/h4-6,9H,3,7-8H2,1-2H3
InChIKeyIUZJNRLEVVRXGY-UHFFFAOYSA-N
XLogP4.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-butan-2-ylsulfanyl-3-(3-chlorophenyl)propan-2-one
CID 65136512
1-butan-2-ylsulfanyl-3-(2-methoxyphenyl)propan-2-one
CID 65136628
1-(2,3-dichlorophenyl)-3-(propan-2-ylamino)propan-2-one
CID 107311300
1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)sulfanylpropan-2-one
CID 107307923
3-[(2,3-dichlorophenyl)methyl]pentan-2-one
CID 107307026
4-(4-aminophenyl)-1-(2,3-dichlorophenyl)pentan-2-one
CID 107311478
1-(4-bromophenyl)sulfanyl-3-(2,3-dichlorophenyl)propan-2-one
CID 107307922
2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone
CID 107359344
1-(2,3-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one
CID 107308075
3-[(2,3-dichlorophenyl)methylsulfanyl]butan-1-ol
CID 107091780
1-(2,3-dichlorophenyl)-3-methoxypentan-2-one
CID 107308022
1-(2,6-dichlorophenyl)-4-methylheptan-2-one
CID 63409402

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-3-(2,3-dichlorophenyl)propan-2-one?
The IUPAC name of 1-butan-2-ylsulfanyl-3-(2,3-dichlorophenyl)propan-2-one (CID 107307896) is 1-butan-2-ylsulfanyl-3-(2,3-dichlorophenyl)propan-2-one.
What is the SMILES notation for 1-butan-2-ylsulfanyl-3-(2,3-dichlorophenyl)propan-2-one?
The canonical SMILES for 1-butan-2-ylsulfanyl-3-(2,3-dichlorophenyl)propan-2-one is CCC(C)SCC(=O)Cc1cccc(Cl)c1Cl.
What is the InChIKey of 1-butan-2-ylsulfanyl-3-(2,3-dichlorophenyl)propan-2-one?
The InChIKey is IUZJNRLEVVRXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2OS/c1-3-9(2)17-8-11(16)7-10-5-4-6-12(14)13(10)15/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 1-butan-2-ylsulfanyl-3-(2,3-dichlorophenyl)propan-2-one?
1-butan-2-ylsulfanyl-3-(2,3-dichlorophenyl)propan-2-one has a molecular weight of 291.24 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-3-(2,3-dichlorophenyl)propan-2-one is sourced from PubChem (CID 107307896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).