2-[[(R)-benzylsulfinyl]methyl]-5-tert-butyl-1,3-dimethylbenzene

C20H26OS — CID 52504942

IUPAC2-[[(R)-benzylsulfinyl]methyl]-5-tert-butyl-1,3-dimethylbenzene
SMILESCc1cc(C(C)(C)C)cc(C)c1C[S@](=O)Cc1ccccc1
InChIInChI=1S/C20H26OS/c1-15-11-18(20(3,4)5)12-16(2)19(15)14-22(21)13-17-9-7-6-8-10-17/h6-12H,13-14H2,1-5H3/t22-/m1/s1
InChIKeyQOYPSGWTXIVRNN-JOCHJYFZSA-N
MW314.49 g/mol
LogP5.05
Rot. Bonds4

About 2-[[(R)-benzylsulfinyl]methyl]-5-tert-butyl-1,3-dimethylbenzene

2-[[(R)-benzylsulfinyl]methyl]-5-tert-butyl-1,3-dimethylbenzene (PubChem CID 52504942) has the molecular formula C20H26OS and a molecular weight of 314.49 g/mol. Its IUPAC name is 2-[[(R)-benzylsulfinyl]methyl]-5-tert-butyl-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[[(R)-benzylsulfinyl]methyl]-5-tert-butyl-1,3-dimethylbenzene
PubChem CID52504942
Molecular FormulaC20H26OS
Molecular Weight314.49 g/mol
Exact Mass314.17
IUPAC Name2-[[(R)-benzylsulfinyl]methyl]-5-tert-butyl-1,3-dimethylbenzene
SMILESCc1cc(C(C)(C)C)cc(C)c1C[S@](=O)Cc1ccccc1
InChIInChI=1S/C20H26OS/c1-15-11-18(20(3,4)5)12-16(2)19(15)14-22(21)13-17-9-7-6-8-10-17/h6-12H,13-14H2,1-5H3/t22-/m1/s1
InChIKeyQOYPSGWTXIVRNN-JOCHJYFZSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[[(R)-benzylsulfinyl]methyl]-5-tert-butyl-1,3-dimethylbenzene?
The IUPAC name of 2-[[(R)-benzylsulfinyl]methyl]-5-tert-butyl-1,3-dimethylbenzene (CID 52504942) is 2-[[(R)-benzylsulfinyl]methyl]-5-tert-butyl-1,3-dimethylbenzene.
What is the SMILES notation for 2-[[(R)-benzylsulfinyl]methyl]-5-tert-butyl-1,3-dimethylbenzene?
The canonical SMILES for 2-[[(R)-benzylsulfinyl]methyl]-5-tert-butyl-1,3-dimethylbenzene is Cc1cc(C(C)(C)C)cc(C)c1C[S@](=O)Cc1ccccc1.
What is the InChIKey of 2-[[(R)-benzylsulfinyl]methyl]-5-tert-butyl-1,3-dimethylbenzene?
The InChIKey is QOYPSGWTXIVRNN-JOCHJYFZSA-N. The full InChI is InChI=1S/C20H26OS/c1-15-11-18(20(3,4)5)12-16(2)19(15)14-22(21)13-17-9-7-6-8-10-17/h6-12H,13-14H2,1-5H3/t22-/m1/s1.
What are the key properties of 2-[[(R)-benzylsulfinyl]methyl]-5-tert-butyl-1,3-dimethylbenzene?
2-[[(R)-benzylsulfinyl]methyl]-5-tert-butyl-1,3-dimethylbenzene has a molecular weight of 314.49 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(R)-benzylsulfinyl]methyl]-5-tert-butyl-1,3-dimethylbenzene is sourced from PubChem (CID 52504942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).