(3R,4R)-5,6-ditert-butyl-2,2,3-trimethyl-4-phenylsulfanyloxane

C22H36OS — CID 59205481

IUPAC(3R,4R)-5,6-ditert-butyl-2,2,3-trimethyl-4-phenylsulfanyloxane
SMILESC[C@H]1[C@H](Sc2ccccc2)C(C(C)(C)C)C(C(C)(C)C)OC1(C)C
InChIInChI=1S/C22H36OS/c1-15-18(24-16-13-11-10-12-14-16)17(20(2,3)4)19(21(5,6)7)23-22(15,8)9/h10-15,17-19H,1-9H3/t15-,17?,18-,19?/m0/s1
InChIKeyXHMWICMBBIAOIY-BARLLCKDSA-N
MW348.60 g/mol
LogP6.67
Rot. Bonds2

About (3R,4R)-5,6-ditert-butyl-2,2,3-trimethyl-4-phenylsulfanyloxane

(3R,4R)-5,6-ditert-butyl-2,2,3-trimethyl-4-phenylsulfanyloxane (PubChem CID 59205481) has the molecular formula C22H36OS and a molecular weight of 348.60 g/mol. Its IUPAC name is (3R,4R)-5,6-ditert-butyl-2,2,3-trimethyl-4-phenylsulfanyloxane.

Molecular Properties

Compound Name(3R,4R)-5,6-ditert-butyl-2,2,3-trimethyl-4-phenylsulfanyloxane
PubChem CID59205481
Molecular FormulaC22H36OS
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(3R,4R)-5,6-ditert-butyl-2,2,3-trimethyl-4-phenylsulfanyloxane
SMILESC[C@H]1[C@H](Sc2ccccc2)C(C(C)(C)C)C(C(C)(C)C)OC1(C)C
InChIInChI=1S/C22H36OS/c1-15-18(24-16-13-11-10-12-14-16)17(20(2,3)4)19(21(5,6)7)23-22(15,8)9/h10-15,17-19H,1-9H3/t15-,17?,18-,19?/m0/s1
InChIKeyXHMWICMBBIAOIY-BARLLCKDSA-N
XLogP6.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-5,6-ditert-butyl-2,2,3-trimethyl-4-phenylsulfanyloxane?
The IUPAC name of (3R,4R)-5,6-ditert-butyl-2,2,3-trimethyl-4-phenylsulfanyloxane (CID 59205481) is (3R,4R)-5,6-ditert-butyl-2,2,3-trimethyl-4-phenylsulfanyloxane.
What is the SMILES notation for (3R,4R)-5,6-ditert-butyl-2,2,3-trimethyl-4-phenylsulfanyloxane?
The canonical SMILES for (3R,4R)-5,6-ditert-butyl-2,2,3-trimethyl-4-phenylsulfanyloxane is C[C@H]1[C@H](Sc2ccccc2)C(C(C)(C)C)C(C(C)(C)C)OC1(C)C.
What is the InChIKey of (3R,4R)-5,6-ditert-butyl-2,2,3-trimethyl-4-phenylsulfanyloxane?
The InChIKey is XHMWICMBBIAOIY-BARLLCKDSA-N. The full InChI is InChI=1S/C22H36OS/c1-15-18(24-16-13-11-10-12-14-16)17(20(2,3)4)19(21(5,6)7)23-22(15,8)9/h10-15,17-19H,1-9H3/t15-,17?,18-,19?/m0/s1.
What are the key properties of (3R,4R)-5,6-ditert-butyl-2,2,3-trimethyl-4-phenylsulfanyloxane?
(3R,4R)-5,6-ditert-butyl-2,2,3-trimethyl-4-phenylsulfanyloxane has a molecular weight of 348.60 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-5,6-ditert-butyl-2,2,3-trimethyl-4-phenylsulfanyloxane is sourced from PubChem (CID 59205481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).