2-butan-2-ylsulfinyl-1-(4-chlorophenyl)ethanone

C12H15ClO2S — CID 64638854

IUPAC2-butan-2-ylsulfinyl-1-(4-chlorophenyl)ethanone
SMILESCCC(C)S(=O)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO2S/c1-3-9(2)16(15)8-12(14)10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyFTQLAJBPDOCNRD-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.07
Rot. Bonds5

About 2-butan-2-ylsulfinyl-1-(4-chlorophenyl)ethanone

2-butan-2-ylsulfinyl-1-(4-chlorophenyl)ethanone (PubChem CID 64638854) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is 2-butan-2-ylsulfinyl-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-butan-2-ylsulfinyl-1-(4-chlorophenyl)ethanone
PubChem CID64638854
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Name2-butan-2-ylsulfinyl-1-(4-chlorophenyl)ethanone
SMILESCCC(C)S(=O)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO2S/c1-3-9(2)16(15)8-12(14)10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyFTQLAJBPDOCNRD-UHFFFAOYSA-N
XLogP3.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-butan-2-ylsulfinyl-1-phenylethanone
CID 64639265
3-(butan-2-ylamino)-1-(4-chlorophenyl)propan-1-one
CID 112510179
2-butan-2-yloxy-1-(4-chlorophenyl)ethanone
CID 60902738
1-(4-chlorophenyl)-3-ethoxypropan-1-one
CID 115601476
4-amino-1-(4-chlorophenyl)pentan-1-one
CID 116571618
4-butan-2-ylsulfinyl-1-(4-fluorophenyl)butan-1-one
CID 64638253
2-butylsulfinyl-1-(4-chlorophenyl)propan-1-one
CID 64639339
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-(4-chlorophenyl)heptan-1-one
CID 12510889
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
1-(4-chlorophenyl)-2-(3-methylphenyl)sulfinylethanone
CID 64639568
1-(4-chlorophenyl)-2-(2,4-dimethylphenyl)sulfinylethanone
CID 64637447

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfinyl-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-butan-2-ylsulfinyl-1-(4-chlorophenyl)ethanone (CID 64638854) is 2-butan-2-ylsulfinyl-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-butan-2-ylsulfinyl-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-butan-2-ylsulfinyl-1-(4-chlorophenyl)ethanone is CCC(C)S(=O)CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-butan-2-ylsulfinyl-1-(4-chlorophenyl)ethanone?
The InChIKey is FTQLAJBPDOCNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-3-9(2)16(15)8-12(14)10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 2-butan-2-ylsulfinyl-1-(4-chlorophenyl)ethanone?
2-butan-2-ylsulfinyl-1-(4-chlorophenyl)ethanone has a molecular weight of 258.77 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfinyl-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 64638854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).