2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one

C13H17ClOS — CID 43412517

IUPAC2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one
SMILESCCC(C)SC(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClOS/c1-4-9(2)16-10(3)13(15)11-5-7-12(14)8-6-11/h5-10H,4H2,1-3H3
InChIKeyCEJDPETULWQKJW-UHFFFAOYSA-N
MW256.80 g/mol
LogP4.44
Rot. Bonds5

About 2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one

2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one (PubChem CID 43412517) has the molecular formula C13H17ClOS and a molecular weight of 256.80 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one
PubChem CID43412517
Molecular FormulaC13H17ClOS
Molecular Weight256.80 g/mol
Exact Mass256.07
IUPAC Name2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one
SMILESCCC(C)SC(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClOS/c1-4-9(2)16-10(3)13(15)11-5-7-12(14)8-6-11/h5-10H,4H2,1-3H3
InChIKeyCEJDPETULWQKJW-UHFFFAOYSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(4-chlorophenyl)butan-1-one
CID 2831614
(2S)-2-amino-1-(4-chlorophenyl)butan-1-one
CID 779152
[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium
CID 7393173
1-(4-chlorophenyl)-2-(ethylamino)butan-1-one;hydrochloride
CID 169436410
1-(4-chlorophenyl)-2-(ethylamino)propan-1-one;hydrochloride
CID 131851401
1-(4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one
CID 66104075
1-(4-chlorophenyl)-2-hydroxypentan-1-one
CID 103453897
1-(4-chlorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propan-1-one
CID 79670711
3-(4-chlorophenyl)-2-methyl-3-oxopropanal
CID 175484761
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)propan-1-one
CID 115569366
1-(4-chlorophenyl)-2-(2,5-dichlorophenyl)sulfanylpropan-1-one
CID 43414073
2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
CID 43413028

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one?
The IUPAC name of 2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one (CID 43412517) is 2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one is CCC(C)SC(C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one?
The InChIKey is CEJDPETULWQKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClOS/c1-4-9(2)16-10(3)13(15)11-5-7-12(14)8-6-11/h5-10H,4H2,1-3H3.
What are the key properties of 2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one?
2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one has a molecular weight of 256.80 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 43412517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).