dispiro[1,3-dithietane-2,2':4,2''-diadamantane]

C20H28S2 — CID 5232433

IUPAC—
SMILESC1C2CC3CC1CC(C2)C31SC2(S1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H28S2/c1-11-3-15-5-12(1)6-16(4-11)19(15)21-20(22-19)17-7-13-2-14(9-17)10-18(20)8-13/h11-18H,1-10H2
InChIKeyTVIOGWFNXSFDHG-UHFFFAOYSA-N
MW332.58 g/mol
LogP5.77
Rot. Bonds

About dispiro[1,3-dithietane-2,2':4,2''-diadamantane]

dispiro[1,3-dithietane-2,2':4,2''-diadamantane] (PubChem CID 5232433) has the molecular formula C20H28S2 and a molecular weight of 332.58 g/mol.

Molecular Properties

Compound Namedispiro[1,3-dithietane-2,2':4,2''-diadamantane]
PubChem CID5232433
Molecular FormulaC20H28S2
Molecular Weight332.58 g/mol
Exact Mass332.16
IUPAC Name—
SMILESC1C2CC3CC1CC(C2)C31SC2(S1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H28S2/c1-11-3-15-5-12(1)6-16(4-11)19(15)21-20(22-19)17-7-13-2-14(9-17)10-18(20)8-13/h11-18H,1-10H2
InChIKeyTVIOGWFNXSFDHG-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.58
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Spiro[1,3-dithiane-2,2'-adamantane]
CID 12927839
Dispiro[adamantane-2,3'-[1,2,4]-trithiolane-5',2''-adamantane]
CID 1719069
Trispiro[1,3,5-trithiane-2,2':4,2'':6,2'''-triadamantane]
CID 5232434
CID 14908757
CID 14908757
2,10-Bis-spiro(2-adamantiliden)-1,3,6,9,11,14-hexathiacyclohexadecane
CID 139058872
2-(2-Adamantylsulfanyl)adamantane
CID 14367454

Frequently Asked Questions

What is the IUPAC name of dispiro[1,3-dithietane-2,2':4,2''-diadamantane]?
The IUPAC name of dispiro[1,3-dithietane-2,2':4,2''-diadamantane] (CID 5232433) is not available.
What is the SMILES notation for dispiro[1,3-dithietane-2,2':4,2''-diadamantane]?
The canonical SMILES for dispiro[1,3-dithietane-2,2':4,2''-diadamantane] is C1C2CC3CC1CC(C2)C31SC2(S1)C1CC3CC(C1)CC2C3.
What is the InChIKey of dispiro[1,3-dithietane-2,2':4,2''-diadamantane]?
The InChIKey is TVIOGWFNXSFDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28S2/c1-11-3-15-5-12(1)6-16(4-11)19(15)21-20(22-19)17-7-13-2-14(9-17)10-18(20)8-13/h11-18H,1-10H2.
What are the key properties of dispiro[1,3-dithietane-2,2':4,2''-diadamantane]?
dispiro[1,3-dithietane-2,2':4,2''-diadamantane] has a molecular weight of 332.58 g/mol, XLogP of 5.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dispiro[1,3-dithietane-2,2':4,2''-diadamantane] is sourced from PubChem (CID 5232433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).