Carbonic acid, dithio-, S-(2-aminoethyl) ester, S-ester with 6-mercaptohexanoic acid, hydrochloride
Basic information
- CAS
19213-27-5- Standard SMILES
Cl.NCCSC(=O)SCCCCCC(=O)O- InChIKey
QHYUSMGDAKIAHK-UHFFFAOYSA-N- Molecular formula
- C9H18ClNO3S2
- Average molar mass
- 287.8 g/mol
- Monoisotopic mass
- 287.0416635
Names & identifiers
- Preferred name
- Carbonic acid, dithio-, S-(2-aminoethyl) ester, S-ester with 6-mercaptohexanoic acid, hydrochloride
- IUPAC
- 6-(2-aminoethylsulfanylcarbonylsulfanyl)hexanoic acid;hydrochloride
Names & synonyms
19213-27-5Carbonic acid, dithio-, S-(2-aminoethyl) ester, S-ester with 6-mercaptohexanoic acid, hydrochlorideDithiocarbonic acid S-(2-aminoethyl) ester S-ester with 6-mercaptohexanoic acid hydrochlorideDTXSID40172775RefChem:333387DTXCID90952666-({[(2-Aminoethyl)sulfanyl]carbonyl}sulfanyl)hexanoic acid--hydrogen chloride (1/1)
Database identifiers
- CAS
19213-27-5- PubChem CID
- 209093
- DTXSID
DTXSID40172775
Properties
Computed structural properties
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 200
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Compound notes
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