2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-2-methyl-1,3-dithiolane

C18H30S2 — CID 88552883

IUPAC2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-2-methyl-1,3-dithiolane
SMILESCCC1CC(CC)C2C3CC(CC3C3(C)SCCS3)C12
InChIInChI=1S/C18H30S2/c1-4-11-8-12(5-2)17-14-9-13(16(11)17)10-15(14)18(3)19-6-7-20-18/h11-17H,4-10H2,1-3H3
InChIKeyUBCSTUKERQEFEA-UHFFFAOYSA-N
MW310.57 g/mol
LogP5.53
Rot. Bonds3

About 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-2-methyl-1,3-dithiolane

2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-2-methyl-1,3-dithiolane (PubChem CID 88552883) has the molecular formula C18H30S2 and a molecular weight of 310.57 g/mol. Its IUPAC name is 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-2-methyl-1,3-dithiolane.

Molecular Properties

Compound Name2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-2-methyl-1,3-dithiolane
PubChem CID88552883
Molecular FormulaC18H30S2
Molecular Weight310.57 g/mol
Exact Mass310.18
IUPAC Name2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-2-methyl-1,3-dithiolane
SMILESCCC1CC(CC)C2C3CC(CC3C3(C)SCCS3)C12
InChIInChI=1S/C18H30S2/c1-4-11-8-12(5-2)17-14-9-13(16(11)17)10-15(14)18(3)19-6-7-20-18/h11-17H,4-10H2,1-3H3
InChIKeyUBCSTUKERQEFEA-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-2-methyl-1,3-dithiolane?
The IUPAC name of 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-2-methyl-1,3-dithiolane (CID 88552883) is 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-2-methyl-1,3-dithiolane.
What is the SMILES notation for 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-2-methyl-1,3-dithiolane?
The canonical SMILES for 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-2-methyl-1,3-dithiolane is CCC1CC(CC)C2C3CC(CC3C3(C)SCCS3)C12.
What is the InChIKey of 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-2-methyl-1,3-dithiolane?
The InChIKey is UBCSTUKERQEFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30S2/c1-4-11-8-12(5-2)17-14-9-13(16(11)17)10-15(14)18(3)19-6-7-20-18/h11-17H,4-10H2,1-3H3.
What are the key properties of 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-2-methyl-1,3-dithiolane?
2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-2-methyl-1,3-dithiolane has a molecular weight of 310.57 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-2-methyl-1,3-dithiolane is sourced from PubChem (CID 88552883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).