1,3-ditert-butyl-2-[tert-butylsulfanyl(phenyl)methyl]benzene

C25H36S — CID 134881738

IUPAC1,3-ditert-butyl-2-[tert-butylsulfanyl(phenyl)methyl]benzene
SMILESCC(C)(C)SC(c1ccccc1)c1c(C(C)(C)C)cccc1C(C)(C)C
InChIInChI=1S/C25H36S/c1-23(2,3)19-16-13-17-20(24(4,5)6)21(19)22(26-25(7,8)9)18-14-11-10-12-15-18/h10-17,22H,1-9H3
InChIKeyIRFOIGLVWMIMQA-UHFFFAOYSA-N
MW368.63 g/mol
LogP7.90
Rot. Bonds3

About 1,3-ditert-butyl-2-[tert-butylsulfanyl(phenyl)methyl]benzene

1,3-ditert-butyl-2-[tert-butylsulfanyl(phenyl)methyl]benzene (PubChem CID 134881738) has the molecular formula C25H36S and a molecular weight of 368.63 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-[tert-butylsulfanyl(phenyl)methyl]benzene.

Molecular Properties

Compound Name1,3-ditert-butyl-2-[tert-butylsulfanyl(phenyl)methyl]benzene
PubChem CID134881738
Molecular FormulaC25H36S
Molecular Weight368.63 g/mol
Exact Mass368.25
IUPAC Name1,3-ditert-butyl-2-[tert-butylsulfanyl(phenyl)methyl]benzene
SMILESCC(C)(C)SC(c1ccccc1)c1c(C(C)(C)C)cccc1C(C)(C)C
InChIInChI=1S/C25H36S/c1-23(2,3)19-16-13-17-20(24(4,5)6)21(19)22(26-25(7,8)9)18-14-11-10-12-15-18/h10-17,22H,1-9H3
InChIKeyIRFOIGLVWMIMQA-UHFFFAOYSA-N
XLogP7.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,3-ditert-butyl-2-[tert-butylsulfanyl(phenyl)methyl]benzene 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 1,3-ditert-butyl-2-[tert-butylsulfanyl(phenyl)methyl]benzene?
The IUPAC name of 1,3-ditert-butyl-2-[tert-butylsulfanyl(phenyl)methyl]benzene (CID 134881738) is 1,3-ditert-butyl-2-[tert-butylsulfanyl(phenyl)methyl]benzene.
What is the SMILES notation for 1,3-ditert-butyl-2-[tert-butylsulfanyl(phenyl)methyl]benzene?
The canonical SMILES for 1,3-ditert-butyl-2-[tert-butylsulfanyl(phenyl)methyl]benzene is CC(C)(C)SC(c1ccccc1)c1c(C(C)(C)C)cccc1C(C)(C)C.
What is the InChIKey of 1,3-ditert-butyl-2-[tert-butylsulfanyl(phenyl)methyl]benzene?
The InChIKey is IRFOIGLVWMIMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36S/c1-23(2,3)19-16-13-17-20(24(4,5)6)21(19)22(26-25(7,8)9)18-14-11-10-12-15-18/h10-17,22H,1-9H3.
What are the key properties of 1,3-ditert-butyl-2-[tert-butylsulfanyl(phenyl)methyl]benzene?
1,3-ditert-butyl-2-[tert-butylsulfanyl(phenyl)methyl]benzene has a molecular weight of 368.63 g/mol, XLogP of 7.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2-[tert-butylsulfanyl(phenyl)methyl]benzene is sourced from PubChem (CID 134881738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).