ditert-butyl(diphenyl)-λ4-sulfane

C20H28S — CID 57066326

IUPACditert-butyl(diphenyl)-λ4-sulfane
SMILESCC(C)(C)S(c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C20H28S/c1-19(2,3)21(20(4,5)6,17-13-9-7-10-14-17)18-15-11-8-12-16-18/h7-16H,1-6H3
InChIKeyCKDCXMOGHJDDQN-UHFFFAOYSA-N
MW300.51 g/mol
LogP6.51
Rot. Bonds2

About ditert-butyl(diphenyl)-λ4-sulfane

ditert-butyl(diphenyl)-λ4-sulfane (PubChem CID 57066326) has the molecular formula C20H28S and a molecular weight of 300.51 g/mol. Its IUPAC name is ditert-butyl(diphenyl)-λ4-sulfane.

Molecular Properties

Compound Nameditert-butyl(diphenyl)-λ4-sulfane
PubChem CID57066326
Molecular FormulaC20H28S
Molecular Weight300.51 g/mol
Exact Mass300.19
IUPAC Nameditert-butyl(diphenyl)-λ4-sulfane
SMILESCC(C)(C)S(c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C20H28S/c1-19(2,3)21(20(4,5)6,17-13-9-7-10-14-17)18-15-11-8-12-16-18/h7-16H,1-6H3
InChIKeyCKDCXMOGHJDDQN-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.51
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl(diphenyl)-λ4-sulfane?
The IUPAC name of ditert-butyl(diphenyl)-λ4-sulfane (CID 57066326) is ditert-butyl(diphenyl)-λ4-sulfane.
What is the SMILES notation for ditert-butyl(diphenyl)-λ4-sulfane?
The canonical SMILES for ditert-butyl(diphenyl)-λ4-sulfane is CC(C)(C)S(c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ditert-butyl(diphenyl)-λ4-sulfane?
The InChIKey is CKDCXMOGHJDDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28S/c1-19(2,3)21(20(4,5)6,17-13-9-7-10-14-17)18-15-11-8-12-16-18/h7-16H,1-6H3.
What are the key properties of ditert-butyl(diphenyl)-λ4-sulfane?
ditert-butyl(diphenyl)-λ4-sulfane has a molecular weight of 300.51 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl(diphenyl)-λ4-sulfane is sourced from PubChem (CID 57066326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).