(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate

C25H35O3S+ — CID 153282804

IUPAC(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate
SMILESCc1cc([S+]2CCCC2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H35O3S/c1-16-8-22(29-6-4-5-7-29)9-17(2)24(16)27-15-23(26)28-25(3)20-11-18-10-19(13-20)14-21(25)12-18/h8-9,18-21H,4-7,10-15H2,1-3H3/q+1
InChIKeyBVFIMGLXINCJPV-UHFFFAOYSA-N
MW415.62 g/mol
LogP5.21
Rot. Bonds5

About (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate

(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate (PubChem CID 153282804) has the molecular formula C25H35O3S+ and a molecular weight of 415.62 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate
PubChem CID153282804
Molecular FormulaC25H35O3S+
Molecular Weight415.62 g/mol
Exact Mass415.23
IUPAC Name(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate
SMILESCc1cc([S+]2CCCC2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H35O3S/c1-16-8-22(29-6-4-5-7-29)9-17(2)24(16)27-15-23(26)28-25(3)20-11-18-10-19(13-20)14-21(25)12-18/h8-9,18-21H,4-7,10-15H2,1-3H3/q+1
InChIKeyBVFIMGLXINCJPV-UHFFFAOYSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate?
The IUPAC name of (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate (CID 153282804) is (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate is Cc1cc([S+]2CCCC2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate?
The InChIKey is BVFIMGLXINCJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35O3S/c1-16-8-22(29-6-4-5-7-29)9-17(2)24(16)27-15-23(26)28-25(3)20-11-18-10-19(13-20)14-21(25)12-18/h8-9,18-21H,4-7,10-15H2,1-3H3/q+1.
What are the key properties of (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate?
(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate has a molecular weight of 415.62 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate is sourced from PubChem (CID 153282804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).