(4-butan-2-ylsulfanylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanone

C22H28OS — CID 70884517

IUPAC(4-butan-2-ylsulfanylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanone
SMILESCCC(C)Sc1ccc(C(=O)c2ccc(C(C)(C)CC)cc2)cc1
InChIInChI=1S/C22H28OS/c1-6-16(3)24-20-14-10-18(11-15-20)21(23)17-8-12-19(13-9-17)22(4,5)7-2/h8-16H,6-7H2,1-5H3
InChIKeyNCEPOBLNZPJPOD-UHFFFAOYSA-N
MW340.53 g/mol
LogP6.50
Rot. Bonds7

About (4-butan-2-ylsulfanylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanone

(4-butan-2-ylsulfanylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanone (PubChem CID 70884517) has the molecular formula C22H28OS and a molecular weight of 340.53 g/mol. Its IUPAC name is (4-butan-2-ylsulfanylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(4-butan-2-ylsulfanylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanone
PubChem CID70884517
Molecular FormulaC22H28OS
Molecular Weight340.53 g/mol
Exact Mass340.19
IUPAC Name(4-butan-2-ylsulfanylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanone
SMILESCCC(C)Sc1ccc(C(=O)c2ccc(C(C)(C)CC)cc2)cc1
InChIInChI=1S/C22H28OS/c1-6-16(3)24-20-14-10-18(11-15-20)21(23)17-8-12-19(13-9-17)22(4,5)7-2/h8-16H,6-7H2,1-5H3
InChIKeyNCEPOBLNZPJPOD-UHFFFAOYSA-N
XLogP6.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.53
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis(4-propan-2-ylsulfanylphenyl)methanone
CID 134098559
(4-fluoro-3-methylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanone
CID 66245563
1-[4-(2-methylbutan-2-yl)phenyl]propan-1-one
CID 19870051
(2-fluoro-3-methylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanone
CID 81481916
4-(1-carboxypropan-2-ylsulfanyl)benzoic acid
CID 21236581
(5-chlorofuran-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanone
CID 106683844
N-[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamoyl bromide
CID 115194275
(5-bromothiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanone
CID 66258191
2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid
CID 60861617
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
1-butan-2-yl-4-(2-methylbutan-2-yl)benzene
CID 54072029
1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene
CID 118596148

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylsulfanylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanone?
The IUPAC name of (4-butan-2-ylsulfanylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanone (CID 70884517) is (4-butan-2-ylsulfanylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanone.
What is the SMILES notation for (4-butan-2-ylsulfanylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanone?
The canonical SMILES for (4-butan-2-ylsulfanylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanone is CCC(C)Sc1ccc(C(=O)c2ccc(C(C)(C)CC)cc2)cc1.
What is the InChIKey of (4-butan-2-ylsulfanylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanone?
The InChIKey is NCEPOBLNZPJPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28OS/c1-6-16(3)24-20-14-10-18(11-15-20)21(23)17-8-12-19(13-9-17)22(4,5)7-2/h8-16H,6-7H2,1-5H3.
What are the key properties of (4-butan-2-ylsulfanylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanone?
(4-butan-2-ylsulfanylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanone has a molecular weight of 340.53 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylsulfanylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanone is sourced from PubChem (CID 70884517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).