Agn-PC-0jspej

HCID 548164

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Basic information

CAS: 21404-62-6
Standard SMILES: CC12CC3(C(=O)O)SC(C)(CC(C)(S1)S3)S2
InChIKey: AALNDLCTELTRSJ-UHFFFAOYSA-N
Molecular formula: C10H14O2S4
Average molar mass: 294.5 g/mol
Monoisotopic mass: 293.98766438

Names & identifiers

Preferred name: Agn-PC-0jspej
IUPAC: 3,5,7-trimethyl-2,4,6,8-tetrathiatricyclo[3.3.1.13,7]decane-1-carboxylic acid
English name: 3,5,7-Trimethyl-2,4,6,8-tetrathiaadamantane-1-carboxylic acid
Molecular formula: C10H14O2S4
Molecular weight: 294.48

Names & synonyms

AGN-PC-0JSPEJ21404-62-6DTXSID60338295RefChem:317607DTXCID902893822,4,6,8-Tetrathiaadamantane-1-carboxylic acid, 3,5,7-trimethyl-AALNDLCTELTRSJ-UHFFFAOYSA-N3,5,7-Trimethyl-2,4,6,8-tetrathiaadamantane-1-carboxylic acid3,5,7-Trimethyl-2,4,6,8-tetrathiatricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid2,4,6,8-Tetrathiatricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3,5,7-trimethyl-

Database identifiers

CAS: 21404-62-6
PubChem CID: 548164
DTXSID: DTXSID60338295

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 139 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 365

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