Basic information
- CAS
40283-75-8- Standard SMILES
NC(CSS(=O)(=O)O)=NCCCCCC12CC3CC(CC(C3)C1)C2- InChIKey
OEHZIGKZOYCZRG-UHFFFAOYSA-N- Molecular formula
- C17H30N2O3S2
- Average molar mass
- 374.6 g/mol
- Monoisotopic mass
- 374.16978482
Names & identifiers
- Preferred name
- Methanethiol, (N-1-adamantylpentyl)amidino-, hydrogen sulfate (ester)
- IUPAC
- 1-[5-[(1-amino-2-sulfosulfanylethylidene)amino]pentyl]adamantane
- English name
- Thiosulfuric acid hydrogen S-[2-[5-(adamantan-1-yl)pentylamino]-2-iminoethyl] ester
- Molecular formula
- C17H30N2O3S2
- Molecular weight
- 374.56
Names & synonyms
BRN 399871440283-75-8Methanethiol, (N-1-adamantylpentyl)amidino-, hydrogen sulfate (ester)S-((N-1-Adamantylpentylamidino)methyl) hydrogen thiosulfateDTXSID60193285RefChem:352426DTXCID70115776S-[(2Z)-2-{[5-(Adamantan-1-yl)pentyl]imino}-2-aminoethyl] hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-[5-(adamantan-1-yl)pentylamino]-2-iminoethyl] esterThiosulfuric acid (H2S2O3), S-[2-imino-2-[(5-tricyclo[3.3.1.13,7]dec-1-ylpentyl)amino]ethyl] ester
Database identifiers
- CAS
40283-75-8- PubChem CID
- 64344
- DTXSID
DTXSID60193285- Nikkaji
- J41.691F
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 528
Physicochemical properties
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- -4.67 · -4.67±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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