(3R,5R)-3,5-ditert-butylthiane

C13H26S — CID 71394451

IUPAC(3R,5R)-3,5-ditert-butylthiane
SMILESCC(C)(C)[C@@H]1CSC[C@@H](C(C)(C)C)C1
InChIInChI=1S/C13H26S/c1-12(2,3)10-7-11(9-14-8-10)13(4,5)6/h10-11H,7-9H2,1-6H3/t10-,11-/m0/s1
InChIKeyNBGANUNGLYXYRA-QWRGUYRKSA-N
MW214.42 g/mol
LogP4.45
Rot. Bonds

About (3R,5R)-3,5-ditert-butylthiane

(3R,5R)-3,5-ditert-butylthiane (PubChem CID 71394451) has the molecular formula C13H26S and a molecular weight of 214.42 g/mol. Its IUPAC name is (3R,5R)-3,5-ditert-butylthiane.

Molecular Properties

Compound Name(3R,5R)-3,5-ditert-butylthiane
PubChem CID71394451
Molecular FormulaC13H26S
Molecular Weight214.42 g/mol
Exact Mass214.18
IUPAC Name(3R,5R)-3,5-ditert-butylthiane
SMILESCC(C)(C)[C@@H]1CSC[C@@H](C(C)(C)C)C1
InChIInChI=1S/C13H26S/c1-12(2,3)10-7-11(9-14-8-10)13(4,5)6/h10-11H,7-9H2,1-6H3/t10-,11-/m0/s1
InChIKeyNBGANUNGLYXYRA-QWRGUYRKSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-ditert-butylthiane?
The IUPAC name of (3R,5R)-3,5-ditert-butylthiane (CID 71394451) is (3R,5R)-3,5-ditert-butylthiane.
What is the SMILES notation for (3R,5R)-3,5-ditert-butylthiane?
The canonical SMILES for (3R,5R)-3,5-ditert-butylthiane is CC(C)(C)[C@@H]1CSC[C@@H](C(C)(C)C)C1.
What is the InChIKey of (3R,5R)-3,5-ditert-butylthiane?
The InChIKey is NBGANUNGLYXYRA-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H26S/c1-12(2,3)10-7-11(9-14-8-10)13(4,5)6/h10-11H,7-9H2,1-6H3/t10-,11-/m0/s1.
What are the key properties of (3R,5R)-3,5-ditert-butylthiane?
(3R,5R)-3,5-ditert-butylthiane has a molecular weight of 214.42 g/mol, XLogP of 4.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-ditert-butylthiane is sourced from PubChem (CID 71394451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).