trans-(2R,3S)-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one

C21H24OS — CID 10592091

IUPACtrans-(2R,3S)-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one
SMILESCc1cc(C)c(S[C@H]2C(=O)C[C@@H]2CCc2ccccc2)c(C)c1
InChIInChI=1S/C21H24OS/c1-14-11-15(2)20(16(3)12-14)23-21-18(13-19(21)22)10-9-17-7-5-4-6-8-17/h4-8,11-12,18,21H,9-10,13H2,1-3H3/t18-,21+/m0/s1
InChIKeyGCDDKARHGRQDIJ-GHTZIAJQSA-N
MW324.49 g/mol
LogP5.29
Rot. Bonds5

About trans-(2R,3S)-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one

trans-(2R,3S)-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one (PubChem CID 10592091) has the molecular formula C21H24OS and a molecular weight of 324.49 g/mol. Its IUPAC name is trans-(2R,3S)-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one
PubChem CID10592091
Molecular FormulaC21H24OS
Molecular Weight324.49 g/mol
Exact Mass324.15
IUPAC Nametrans-(2R,3S)-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one
SMILESCc1cc(C)c(S[C@H]2C(=O)C[C@@H]2CCc2ccccc2)c(C)c1
InChIInChI=1S/C21H24OS/c1-14-11-15(2)20(16(3)12-14)23-21-18(13-19(21)22)10-9-17-7-5-4-6-8-17/h4-8,11-12,18,21H,9-10,13H2,1-3H3/t18-,21+/m0/s1
InChIKeyGCDDKARHGRQDIJ-GHTZIAJQSA-N
XLogP5.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.49
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one?
The IUPAC name of trans-(2R,3S)-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one (CID 10592091) is trans-(2R,3S)-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one.
What is the SMILES notation for trans-(2R,3S)-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one?
The canonical SMILES for trans-(2R,3S)-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one is Cc1cc(C)c(S[C@H]2C(=O)C[C@@H]2CCc2ccccc2)c(C)c1.
What is the InChIKey of trans-(2R,3S)-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one?
The InChIKey is GCDDKARHGRQDIJ-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H24OS/c1-14-11-15(2)20(16(3)12-14)23-21-18(13-19(21)22)10-9-17-7-5-4-6-8-17/h4-8,11-12,18,21H,9-10,13H2,1-3H3/t18-,21+/m0/s1.
What are the key properties of trans-(2R,3S)-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one?
trans-(2R,3S)-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one has a molecular weight of 324.49 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-3-(2-phenylethyl)-2-(2,4,6-trimethylphenyl)sulfanylcyclobutan-1-one is sourced from PubChem (CID 10592091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).