1-(5-chloro-2-propan-2-ylsulfanylphenyl)propan-1-one

C12H15ClOS — CID 82264832

IUPAC1-(5-chloro-2-propan-2-ylsulfanylphenyl)propan-1-one
SMILESCCC(=O)c1cc(Cl)ccc1SC(C)C
InChIInChI=1S/C12H15ClOS/c1-4-11(14)10-7-9(13)5-6-12(10)15-8(2)3/h5-8H,4H2,1-3H3
InChIKeyMUQKURJIUOBUDP-UHFFFAOYSA-N
MW242.77 g/mol
LogP4.43
Rot. Bonds4

About 1-(5-chloro-2-propan-2-ylsulfanylphenyl)propan-1-one

1-(5-chloro-2-propan-2-ylsulfanylphenyl)propan-1-one (PubChem CID 82264832) has the molecular formula C12H15ClOS and a molecular weight of 242.77 g/mol. Its IUPAC name is 1-(5-chloro-2-propan-2-ylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-propan-2-ylsulfanylphenyl)propan-1-one
PubChem CID82264832
Molecular FormulaC12H15ClOS
Molecular Weight242.77 g/mol
Exact Mass242.05
IUPAC Name1-(5-chloro-2-propan-2-ylsulfanylphenyl)propan-1-one
SMILESCCC(=O)c1cc(Cl)ccc1SC(C)C
InChIInChI=1S/C12H15ClOS/c1-4-11(14)10-7-9(13)5-6-12(10)15-8(2)3/h5-8H,4H2,1-3H3
InChIKeyMUQKURJIUOBUDP-UHFFFAOYSA-N
XLogP4.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-propan-2-ylsulfanylphenyl)propan-1-one?
The IUPAC name of 1-(5-chloro-2-propan-2-ylsulfanylphenyl)propan-1-one (CID 82264832) is 1-(5-chloro-2-propan-2-ylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 1-(5-chloro-2-propan-2-ylsulfanylphenyl)propan-1-one?
The canonical SMILES for 1-(5-chloro-2-propan-2-ylsulfanylphenyl)propan-1-one is CCC(=O)c1cc(Cl)ccc1SC(C)C.
What is the InChIKey of 1-(5-chloro-2-propan-2-ylsulfanylphenyl)propan-1-one?
The InChIKey is MUQKURJIUOBUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClOS/c1-4-11(14)10-7-9(13)5-6-12(10)15-8(2)3/h5-8H,4H2,1-3H3.
What are the key properties of 1-(5-chloro-2-propan-2-ylsulfanylphenyl)propan-1-one?
1-(5-chloro-2-propan-2-ylsulfanylphenyl)propan-1-one has a molecular weight of 242.77 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-propan-2-ylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 82264832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).