N-Acetyl-S-(1,2,3,4,4-pentachloro-1,3-butadien-1-yl)-DL-homocysteine methyl ester
Basic information
- CAS
105532-77-2- Standard SMILES
COC(=O)C(CCS/C(Cl)=C(\Cl)C(Cl)=C(Cl)Cl)NC(C)=O- InChIKey
HRDOJMASWGCISH-NTMALXAHSA-N- Molecular formula
- C11H12Cl5NO3S
- Average molar mass
- 415.5 g/mol
- Monoisotopic mass
- 412.898053
Names & identifiers
- Preferred name
- N-Acetyl-S-(1,2,3,4,4-pentachloro-1,3-butadien-1-yl)-DL-homocysteine methyl ester
- IUPAC
- methyl 2-acetamido-4-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylbutanoate
Names & synonyms
N-Acetyl-S-(1,2,3,4,4-pentachloro-1,3-butadien-1-yl)-DL-homocysteine methyl ester105532-77-2DL-Homocysteine, N-acetyl-S-(1,2,3,4,4-pentachloro-1,3-butadien-1-yl)-, methyl ester
Database identifiers
- CAS
105532-77-2- PubChem CID
- 3036583
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 463
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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