1-(4-tert-butylphenyl)-3-cyclopentylsulfanylpropan-2-one

C18H26OS — CID 65138954

IUPAC1-(4-tert-butylphenyl)-3-cyclopentylsulfanylpropan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)CSC2CCCC2)cc1
InChIInChI=1S/C18H26OS/c1-18(2,3)15-10-8-14(9-11-15)12-16(19)13-20-17-6-4-5-7-17/h8-11,17H,4-7,12-13H2,1-3H3
InChIKeyLXHYAISCLCSVKO-UHFFFAOYSA-N
MW290.47 g/mol
LogP4.77
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-cyclopentylsulfanylpropan-2-one

1-(4-tert-butylphenyl)-3-cyclopentylsulfanylpropan-2-one (PubChem CID 65138954) has the molecular formula C18H26OS and a molecular weight of 290.47 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-cyclopentylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-cyclopentylsulfanylpropan-2-one
PubChem CID65138954
Molecular FormulaC18H26OS
Molecular Weight290.47 g/mol
Exact Mass290.17
IUPAC Name1-(4-tert-butylphenyl)-3-cyclopentylsulfanylpropan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)CSC2CCCC2)cc1
InChIInChI=1S/C18H26OS/c1-18(2,3)15-10-8-14(9-11-15)12-16(19)13-20-17-6-4-5-7-17/h8-11,17H,4-7,12-13H2,1-3H3
InChIKeyLXHYAISCLCSVKO-UHFFFAOYSA-N
XLogP4.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclohexylsulfanyl-3-(4-ethylphenyl)propan-2-one
CID 65139729
1-cyclopentylsulfanyl-3-phenylpropan-2-one
CID 63115475
1-cyclopentylsulfanyl-3-(4-propan-2-ylphenyl)propan-2-one
CID 65139009
1-cyclopentylsulfanyl-3-(3,5-dimethylphenyl)propan-2-one
CID 65138899
1-(4-tert-butylphenyl)-3-ethylsulfanylpropan-2-one
CID 65130363
1-cyclopentylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65138848
2-(4-tert-butylphenyl)-1-cycloheptylethanone
CID 65399375
1-cyclopentylsulfanyl-3-(3,5-difluorophenyl)propan-2-one
CID 105405282
1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one
CID 103039381
1-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanylpropan-2-one
CID 103039382
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-cyclopentylsulfanylpropan-2-one
CID 79820106
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-cyclopentylsulfanylpropan-2-one?
The IUPAC name of 1-(4-tert-butylphenyl)-3-cyclopentylsulfanylpropan-2-one (CID 65138954) is 1-(4-tert-butylphenyl)-3-cyclopentylsulfanylpropan-2-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-cyclopentylsulfanylpropan-2-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-cyclopentylsulfanylpropan-2-one is CC(C)(C)c1ccc(CC(=O)CSC2CCCC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-cyclopentylsulfanylpropan-2-one?
The InChIKey is LXHYAISCLCSVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26OS/c1-18(2,3)15-10-8-14(9-11-15)12-16(19)13-20-17-6-4-5-7-17/h8-11,17H,4-7,12-13H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-cyclopentylsulfanylpropan-2-one?
1-(4-tert-butylphenyl)-3-cyclopentylsulfanylpropan-2-one has a molecular weight of 290.47 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-cyclopentylsulfanylpropan-2-one is sourced from PubChem (CID 65138954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).