2-(1-adamantyl)-3-tert-butyl-1-methylthiiren-1-ium

C17H27S+ — CID 16709087

IUPAC2-(1-adamantyl)-3-tert-butyl-1-methylthiiren-1-ium
SMILESC[S+]1C(C(C)(C)C)=C1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27S/c1-16(2,3)14-15(18(14)4)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-13H,5-10H2,1-4H3/q+1
InChIKeySBFNRAIAATUUPU-UHFFFAOYSA-N
MW263.47 g/mol
LogP4.72
Rot. Bonds1

About 2-(1-adamantyl)-3-tert-butyl-1-methylthiiren-1-ium

2-(1-adamantyl)-3-tert-butyl-1-methylthiiren-1-ium (PubChem CID 16709087) has the molecular formula C17H27S+ and a molecular weight of 263.47 g/mol. Its IUPAC name is 2-(1-adamantyl)-3-tert-butyl-1-methylthiiren-1-ium.

Molecular Properties

Compound Name2-(1-adamantyl)-3-tert-butyl-1-methylthiiren-1-ium
PubChem CID16709087
Molecular FormulaC17H27S+
Molecular Weight263.47 g/mol
Exact Mass263.18
IUPAC Name2-(1-adamantyl)-3-tert-butyl-1-methylthiiren-1-ium
SMILESC[S+]1C(C(C)(C)C)=C1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27S/c1-16(2,3)14-15(18(14)4)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-13H,5-10H2,1-4H3/q+1
InChIKeySBFNRAIAATUUPU-UHFFFAOYSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

1-(1-Octylsulfanylethenyl)adamantane
CID 11507796
1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane
CID 15352066
(E)-1,2-bis(1-adamantyl)-2-methylsulfanylethenethiol
CID 15352068
2-(2,2-Dimethyl-1-methylsulfinylpropylidene)adamantane
CID 102529226

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-3-tert-butyl-1-methylthiiren-1-ium?
The IUPAC name of 2-(1-adamantyl)-3-tert-butyl-1-methylthiiren-1-ium (CID 16709087) is 2-(1-adamantyl)-3-tert-butyl-1-methylthiiren-1-ium.
What is the SMILES notation for 2-(1-adamantyl)-3-tert-butyl-1-methylthiiren-1-ium?
The canonical SMILES for 2-(1-adamantyl)-3-tert-butyl-1-methylthiiren-1-ium is C[S+]1C(C(C)(C)C)=C1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-3-tert-butyl-1-methylthiiren-1-ium?
The InChIKey is SBFNRAIAATUUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27S/c1-16(2,3)14-15(18(14)4)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-13H,5-10H2,1-4H3/q+1.
What are the key properties of 2-(1-adamantyl)-3-tert-butyl-1-methylthiiren-1-ium?
2-(1-adamantyl)-3-tert-butyl-1-methylthiiren-1-ium has a molecular weight of 263.47 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-3-tert-butyl-1-methylthiiren-1-ium is sourced from PubChem (CID 16709087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).