1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone

C18H20OS — CID 57238038

IUPAC1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C18H20OS/c1-13(2)12-15-4-8-17(9-5-15)20-18-10-6-16(7-11-18)14(3)19/h4-11,13H,12H2,1-3H3
InChIKeyNCLSLBUDPFYXFJ-UHFFFAOYSA-N
MW284.42 g/mol
LogP5.24
Rot. Bonds5

About 1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone

1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone (PubChem CID 57238038) has the molecular formula C18H20OS and a molecular weight of 284.42 g/mol. Its IUPAC name is 1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone
PubChem CID57238038
Molecular FormulaC18H20OS
Molecular Weight284.42 g/mol
Exact Mass284.12
IUPAC Name1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C18H20OS/c1-13(2)12-15-4-8-17(9-5-15)20-18-10-6-16(7-11-18)14(3)19/h4-11,13H,12H2,1-3H3
InChIKeyNCLSLBUDPFYXFJ-UHFFFAOYSA-N
XLogP5.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.42
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
bis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium
CID 145277248
1-[4-(4-iodophenyl)sulfanylphenyl]ethanone
CID 71026335
1-[4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 10634160
tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
CID 44622255
1-(2-methylpropyl)-4-prop-1-en-2-ylbenzene
CID 10176333
(2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 6931819
1-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethanone
CID 97304566
ethane;1-(2-methylpropyl)-4-prop-1-en-2-ylbenzene
CID 144516269
(4-iodophenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 43338104
4-(4-acetylphenyl)sulfanylbenzenesulfonic acid
CID 172764103

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone?
The IUPAC name of 1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone (CID 57238038) is 1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone is CC(=O)c1ccc(Sc2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of 1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone?
The InChIKey is NCLSLBUDPFYXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20OS/c1-13(2)12-15-4-8-17(9-5-15)20-18-10-6-16(7-11-18)14(3)19/h4-11,13H,12H2,1-3H3.
What are the key properties of 1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone?
1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone has a molecular weight of 284.42 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone is sourced from PubChem (CID 57238038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).