4-benzyl-2-butyl-2-methylsulfanylcyclopentan-1-one

C17H24OS — CID 12861264

IUPAC4-benzyl-2-butyl-2-methylsulfanylcyclopentan-1-one
SMILESCCCCC1(SC)CC(Cc2ccccc2)CC1=O
InChIInChI=1S/C17H24OS/c1-3-4-10-17(19-2)13-15(12-16(17)18)11-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3
InChIKeyVOTFBIYZBHPWJP-UHFFFAOYSA-N
MW276.44 g/mol
LogP4.50
Rot. Bonds6

About 4-benzyl-2-butyl-2-methylsulfanylcyclopentan-1-one

4-benzyl-2-butyl-2-methylsulfanylcyclopentan-1-one (PubChem CID 12861264) has the molecular formula C17H24OS and a molecular weight of 276.44 g/mol. Its IUPAC name is 4-benzyl-2-butyl-2-methylsulfanylcyclopentan-1-one.

Molecular Properties

Compound Name4-benzyl-2-butyl-2-methylsulfanylcyclopentan-1-one
PubChem CID12861264
Molecular FormulaC17H24OS
Molecular Weight276.44 g/mol
Exact Mass276.15
IUPAC Name4-benzyl-2-butyl-2-methylsulfanylcyclopentan-1-one
SMILESCCCCC1(SC)CC(Cc2ccccc2)CC1=O
InChIInChI=1S/C17H24OS/c1-3-4-10-17(19-2)13-15(12-16(17)18)11-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3
InChIKeyVOTFBIYZBHPWJP-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-butyl-2-methylsulfanylcyclopentan-1-one?
The IUPAC name of 4-benzyl-2-butyl-2-methylsulfanylcyclopentan-1-one (CID 12861264) is 4-benzyl-2-butyl-2-methylsulfanylcyclopentan-1-one.
What is the SMILES notation for 4-benzyl-2-butyl-2-methylsulfanylcyclopentan-1-one?
The canonical SMILES for 4-benzyl-2-butyl-2-methylsulfanylcyclopentan-1-one is CCCCC1(SC)CC(Cc2ccccc2)CC1=O.
What is the InChIKey of 4-benzyl-2-butyl-2-methylsulfanylcyclopentan-1-one?
The InChIKey is VOTFBIYZBHPWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24OS/c1-3-4-10-17(19-2)13-15(12-16(17)18)11-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3.
What are the key properties of 4-benzyl-2-butyl-2-methylsulfanylcyclopentan-1-one?
4-benzyl-2-butyl-2-methylsulfanylcyclopentan-1-one has a molecular weight of 276.44 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-butyl-2-methylsulfanylcyclopentan-1-one is sourced from PubChem (CID 12861264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).