4-tert-butyl-1-(3,3-dimethylbut-1-en-2-yl)-2-methylsulfanylbenzene

C17H26S — CID 134414998

IUPAC4-tert-butyl-1-(3,3-dimethylbut-1-en-2-yl)-2-methylsulfanylbenzene
SMILESC=C(c1ccc(C(C)(C)C)cc1SC)C(C)(C)C
InChIInChI=1S/C17H26S/c1-12(16(2,3)4)14-10-9-13(17(5,6)7)11-15(14)18-8/h9-11H,1H2,2-8H3
InChIKeyIKFGYNDPAZZOSY-UHFFFAOYSA-N
MW262.46 g/mol
LogP5.77
Rot. Bonds2

About 4-tert-butyl-1-(3,3-dimethylbut-1-en-2-yl)-2-methylsulfanylbenzene

4-tert-butyl-1-(3,3-dimethylbut-1-en-2-yl)-2-methylsulfanylbenzene (PubChem CID 134414998) has the molecular formula C17H26S and a molecular weight of 262.46 g/mol. Its IUPAC name is 4-tert-butyl-1-(3,3-dimethylbut-1-en-2-yl)-2-methylsulfanylbenzene.

Molecular Properties

Compound Name4-tert-butyl-1-(3,3-dimethylbut-1-en-2-yl)-2-methylsulfanylbenzene
PubChem CID134414998
Molecular FormulaC17H26S
Molecular Weight262.46 g/mol
Exact Mass262.18
IUPAC Name4-tert-butyl-1-(3,3-dimethylbut-1-en-2-yl)-2-methylsulfanylbenzene
SMILESC=C(c1ccc(C(C)(C)C)cc1SC)C(C)(C)C
InChIInChI=1S/C17H26S/c1-12(16(2,3)4)14-10-9-13(17(5,6)7)11-15(14)18-8/h9-11H,1H2,2-8H3
InChIKeyIKFGYNDPAZZOSY-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.46
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-tert-butyl-1-(3,3-dimethylbut-1-en-2-yl)-2-methylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(3,3-dimethylbut-1-en-2-yl)-2-methylsulfanylbenzene?
The IUPAC name of 4-tert-butyl-1-(3,3-dimethylbut-1-en-2-yl)-2-methylsulfanylbenzene (CID 134414998) is 4-tert-butyl-1-(3,3-dimethylbut-1-en-2-yl)-2-methylsulfanylbenzene.
What is the SMILES notation for 4-tert-butyl-1-(3,3-dimethylbut-1-en-2-yl)-2-methylsulfanylbenzene?
The canonical SMILES for 4-tert-butyl-1-(3,3-dimethylbut-1-en-2-yl)-2-methylsulfanylbenzene is C=C(c1ccc(C(C)(C)C)cc1SC)C(C)(C)C.
What is the InChIKey of 4-tert-butyl-1-(3,3-dimethylbut-1-en-2-yl)-2-methylsulfanylbenzene?
The InChIKey is IKFGYNDPAZZOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26S/c1-12(16(2,3)4)14-10-9-13(17(5,6)7)11-15(14)18-8/h9-11H,1H2,2-8H3.
What are the key properties of 4-tert-butyl-1-(3,3-dimethylbut-1-en-2-yl)-2-methylsulfanylbenzene?
4-tert-butyl-1-(3,3-dimethylbut-1-en-2-yl)-2-methylsulfanylbenzene has a molecular weight of 262.46 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(3,3-dimethylbut-1-en-2-yl)-2-methylsulfanylbenzene is sourced from PubChem (CID 134414998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).