cis-(2S,3S)-3-methyl-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one

C22H26OS — CID 101065688

IUPACcis-(2S,3S)-3-methyl-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one
SMILESCc1cc(C)c(S[C@@H]2C(=O)C[C@]2(C)CCc2ccccc2)c(C)c1
InChIInChI=1S/C22H26OS/c1-15-12-16(2)20(17(3)13-15)24-21-19(23)14-22(21,4)11-10-18-8-6-5-7-9-18/h5-9,12-13,21H,10-11,14H2,1-4H3/t21-,22+/m1/s1
InChIKeyLVQQCGDIEPRMII-YADHBBJMSA-N
MW338.52 g/mol
LogP5.68
Rot. Bonds5

About cis-(2S,3S)-3-methyl-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one

cis-(2S,3S)-3-methyl-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one (PubChem CID 101065688) has the molecular formula C22H26OS and a molecular weight of 338.52 g/mol. Its IUPAC name is cis-(2S,3S)-3-methyl-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one.

Molecular Properties

Compound Namecis-(2S,3S)-3-methyl-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one
PubChem CID101065688
Molecular FormulaC22H26OS
Molecular Weight338.52 g/mol
Exact Mass338.17
IUPAC Namecis-(2S,3S)-3-methyl-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one
SMILESCc1cc(C)c(S[C@@H]2C(=O)C[C@]2(C)CCc2ccccc2)c(C)c1
InChIInChI=1S/C22H26OS/c1-15-12-16(2)20(17(3)13-15)24-21-19(23)14-22(21,4)11-10-18-8-6-5-7-9-18/h5-9,12-13,21H,10-11,14H2,1-4H3/t21-,22+/m1/s1
InChIKeyLVQQCGDIEPRMII-YADHBBJMSA-N
XLogP5.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.52
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-5-oxo-3-(2-phenylethyl)pyrrolidine-2-carboxylic acid
CID 105360048
5-ethyl-4-methyl-4-(2-phenylethyl)pyrrolidin-2-one
CID 66108510
ethyl 3-methyl-5-oxo-3-(2-phenylethyl)pyrrolidine-2-carboxylate
CID 105360348
2-(1-methylcyclopropyl)ethylbenzene
CID 18548209
1-[2-(3,5-dimethylphenyl)ethyl]-3,5-dimethylbenzene;2-phenylethylbenzene
CID 173107098
[(1R,2R)-2-methyl-2-(2-phenylethyl)cyclopropyl]methanol
CID 10535692
(3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one
CID 102415186
5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione
CID 134953358
(4S)-4-methyl-4-(2-phenylethyl)oxolan-2-one
CID 131860744
(3R)-5-oxo-1-(2-phenylethyl)-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 26085822
2-methyl-1-(2-phenylethyl)cyclopropan-1-amine
CID 79332321
2,6,6-trimethyl-2-(2-phenylethyl)-1,3-dioxan-4-one
CID 71368033

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-3-methyl-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one?
The IUPAC name of cis-(2S,3S)-3-methyl-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one (CID 101065688) is cis-(2S,3S)-3-methyl-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one.
What is the SMILES notation for cis-(2S,3S)-3-methyl-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one?
The canonical SMILES for cis-(2S,3S)-3-methyl-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one is Cc1cc(C)c(S[C@@H]2C(=O)C[C@]2(C)CCc2ccccc2)c(C)c1.
What is the InChIKey of cis-(2S,3S)-3-methyl-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one?
The InChIKey is LVQQCGDIEPRMII-YADHBBJMSA-N. The full InChI is InChI=1S/C22H26OS/c1-15-12-16(2)20(17(3)13-15)24-21-19(23)14-22(21,4)11-10-18-8-6-5-7-9-18/h5-9,12-13,21H,10-11,14H2,1-4H3/t21-,22+/m1/s1.
What are the key properties of cis-(2S,3S)-3-methyl-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one?
cis-(2S,3S)-3-methyl-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one has a molecular weight of 338.52 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-3-methyl-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one is sourced from PubChem (CID 101065688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).