2-(2,2,3-trimethylcyclobutyl)butan-2-ylsulfanylbenzene

C17H26S — CID 142421275

IUPAC2-(2,2,3-trimethylcyclobutyl)butan-2-ylsulfanylbenzene
SMILESCCC(C)(Sc1ccccc1)C1CC(C)C1(C)C
InChIInChI=1S/C17H26S/c1-6-17(5,15-12-13(2)16(15,3)4)18-14-10-8-7-9-11-14/h7-11,13,15H,6,12H2,1-5H3
InChIKeyCPTZMHDBLBOMKH-UHFFFAOYSA-N
MW262.46 g/mol
LogP5.63
Rot. Bonds4

About 2-(2,2,3-trimethylcyclobutyl)butan-2-ylsulfanylbenzene

2-(2,2,3-trimethylcyclobutyl)butan-2-ylsulfanylbenzene (PubChem CID 142421275) has the molecular formula C17H26S and a molecular weight of 262.46 g/mol. Its IUPAC name is 2-(2,2,3-trimethylcyclobutyl)butan-2-ylsulfanylbenzene.

Molecular Properties

Compound Name2-(2,2,3-trimethylcyclobutyl)butan-2-ylsulfanylbenzene
PubChem CID142421275
Molecular FormulaC17H26S
Molecular Weight262.46 g/mol
Exact Mass262.18
IUPAC Name2-(2,2,3-trimethylcyclobutyl)butan-2-ylsulfanylbenzene
SMILESCCC(C)(Sc1ccccc1)C1CC(C)C1(C)C
InChIInChI=1S/C17H26S/c1-6-17(5,15-12-13(2)16(15,3)4)18-14-10-8-7-9-11-14/h7-11,13,15H,6,12H2,1-5H3
InChIKeyCPTZMHDBLBOMKH-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.46
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3-trimethylcyclobutyl)butan-2-ylsulfanylbenzene?
The IUPAC name of 2-(2,2,3-trimethylcyclobutyl)butan-2-ylsulfanylbenzene (CID 142421275) is 2-(2,2,3-trimethylcyclobutyl)butan-2-ylsulfanylbenzene.
What is the SMILES notation for 2-(2,2,3-trimethylcyclobutyl)butan-2-ylsulfanylbenzene?
The canonical SMILES for 2-(2,2,3-trimethylcyclobutyl)butan-2-ylsulfanylbenzene is CCC(C)(Sc1ccccc1)C1CC(C)C1(C)C.
What is the InChIKey of 2-(2,2,3-trimethylcyclobutyl)butan-2-ylsulfanylbenzene?
The InChIKey is CPTZMHDBLBOMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26S/c1-6-17(5,15-12-13(2)16(15,3)4)18-14-10-8-7-9-11-14/h7-11,13,15H,6,12H2,1-5H3.
What are the key properties of 2-(2,2,3-trimethylcyclobutyl)butan-2-ylsulfanylbenzene?
2-(2,2,3-trimethylcyclobutyl)butan-2-ylsulfanylbenzene has a molecular weight of 262.46 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3-trimethylcyclobutyl)butan-2-ylsulfanylbenzene is sourced from PubChem (CID 142421275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).