(1R,3R)-3-(1-adamantyl)-3-tert-butyldithiirane 1-oxide

C15H24OS2 — CID 139039308

IUPAC(1R,3R)-3-(1-adamantyl)-3-tert-butyldithiirane 1-oxide
SMILESCC(C)(C)[C@@]1(C23CC4CC(CC(C4)C2)C3)S[S@]1=O
InChIInChI=1S/C15H24OS2/c1-13(2,3)15(17-18(15)16)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,4-9H2,1-3H3/t10?,11?,12?,14?,15-,18-/m1/s1
InChIKeyYVNGEFHYCAALND-OVAIDEQGSA-N
MW284.49 g/mol
LogP4.36
Rot. Bonds1

About (1R,3R)-3-(1-adamantyl)-3-tert-butyldithiirane 1-oxide

(1R,3R)-3-(1-adamantyl)-3-tert-butyldithiirane 1-oxide (PubChem CID 139039308) has the molecular formula C15H24OS2 and a molecular weight of 284.49 g/mol. Its IUPAC name is (1R,3R)-3-(1-adamantyl)-3-tert-butyldithiirane 1-oxide.

Molecular Properties

Compound Name(1R,3R)-3-(1-adamantyl)-3-tert-butyldithiirane 1-oxide
PubChem CID139039308
Molecular FormulaC15H24OS2
Molecular Weight284.49 g/mol
Exact Mass284.13
IUPAC Name(1R,3R)-3-(1-adamantyl)-3-tert-butyldithiirane 1-oxide
SMILESCC(C)(C)[C@@]1(C23CC4CC(CC(C4)C2)C3)S[S@]1=O
InChIInChI=1S/C15H24OS2/c1-13(2,3)15(17-18(15)16)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,4-9H2,1-3H3/t10?,11?,12?,14?,15-,18-/m1/s1
InChIKeyYVNGEFHYCAALND-OVAIDEQGSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-(1-adamantyl)-3-tert-butyldithiirane 1-oxide?
The IUPAC name of (1R,3R)-3-(1-adamantyl)-3-tert-butyldithiirane 1-oxide (CID 139039308) is (1R,3R)-3-(1-adamantyl)-3-tert-butyldithiirane 1-oxide.
What is the SMILES notation for (1R,3R)-3-(1-adamantyl)-3-tert-butyldithiirane 1-oxide?
The canonical SMILES for (1R,3R)-3-(1-adamantyl)-3-tert-butyldithiirane 1-oxide is CC(C)(C)[C@@]1(C23CC4CC(CC(C4)C2)C3)S[S@]1=O.
What is the InChIKey of (1R,3R)-3-(1-adamantyl)-3-tert-butyldithiirane 1-oxide?
The InChIKey is YVNGEFHYCAALND-OVAIDEQGSA-N. The full InChI is InChI=1S/C15H24OS2/c1-13(2,3)15(17-18(15)16)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,4-9H2,1-3H3/t10?,11?,12?,14?,15-,18-/m1/s1.
What are the key properties of (1R,3R)-3-(1-adamantyl)-3-tert-butyldithiirane 1-oxide?
(1R,3R)-3-(1-adamantyl)-3-tert-butyldithiirane 1-oxide has a molecular weight of 284.49 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-(1-adamantyl)-3-tert-butyldithiirane 1-oxide is sourced from PubChem (CID 139039308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).