3,3-bis(1-adamantyl)dithiirane

C21H30S2 — CID 10871713

IUPAC3,3-bis(1-adamantyl)dithiirane
SMILESC1C2CC3CC1CC(C1(C45CC6CC(CC(C6)C4)C5)SS1)(C2)C3
InChIInChI=1S/C21H30S2/c1-13-2-15-3-14(1)8-19(7-13,9-15)21(22-23-21)20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18H,1-12H2
InChIKeyKIDWDGJRZCTPSE-UHFFFAOYSA-N
MW346.61 g/mol
LogP6.51
Rot. Bonds2

About 3,3-bis(1-adamantyl)dithiirane

3,3-bis(1-adamantyl)dithiirane (PubChem CID 10871713) has the molecular formula C21H30S2 and a molecular weight of 346.61 g/mol. Its IUPAC name is 3,3-bis(1-adamantyl)dithiirane.

Molecular Properties

Compound Name3,3-bis(1-adamantyl)dithiirane
PubChem CID10871713
Molecular FormulaC21H30S2
Molecular Weight346.61 g/mol
Exact Mass346.18
IUPAC Name3,3-bis(1-adamantyl)dithiirane
SMILESC1C2CC3CC1CC(C1(C45CC6CC(CC(C6)C4)C5)SS1)(C2)C3
InChIInChI=1S/C21H30S2/c1-13-2-15-3-14(1)8-19(7-13,9-15)21(22-23-21)20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18H,1-12H2
InChIKeyKIDWDGJRZCTPSE-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.61
LogP ≤ 56.51
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 3,3-bis(1-adamantyl)dithiirane?
The IUPAC name of 3,3-bis(1-adamantyl)dithiirane (CID 10871713) is 3,3-bis(1-adamantyl)dithiirane.
What is the SMILES notation for 3,3-bis(1-adamantyl)dithiirane?
The canonical SMILES for 3,3-bis(1-adamantyl)dithiirane is C1C2CC3CC1CC(C1(C45CC6CC(CC(C6)C4)C5)SS1)(C2)C3.
What is the InChIKey of 3,3-bis(1-adamantyl)dithiirane?
The InChIKey is KIDWDGJRZCTPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30S2/c1-13-2-15-3-14(1)8-19(7-13,9-15)21(22-23-21)20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18H,1-12H2.
What are the key properties of 3,3-bis(1-adamantyl)dithiirane?
3,3-bis(1-adamantyl)dithiirane has a molecular weight of 346.61 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(1-adamantyl)dithiirane is sourced from PubChem (CID 10871713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).