2-(Dodecylthio)acetic acid
Basic information
- CAS
13753-71-4- Standard SMILES
CCCCCCCCCCCCSCC(=O)O- InChIKey
LZQSKUQISWIZQS-UHFFFAOYSA-N- Molecular formula
- C14H28O2S
- Average molar mass
- 260.44 g/mol
- Monoisotopic mass
- 260.18100131
Overview
structure given in first source
Names & identifiers
- Preferred name
- 2-(Dodecylthio)acetic acid
- IUPAC
- 2-dodecylsulfanylacetic acid
- English name
- (dodecylthio)acetic acid
- Molecular formula
- C14H28O2S
- Molecular weight
- 260.43592
Names & synonyms
Dodecylthioacetic acid13753-71-4RefChem:9094262-(Dodecylthio)acetic acid237-336-4Acetic acid, (dodecylthio)-2-dodecylsulfanylacetic acid(dodecylsulfanyl)acetic acid(Dodecylthio)acetic acid2-(dodecylsulfanyl)acetic acidAcetic acid,2-(dodecylthio)-EINECS 237-336-4
Show more names
2-dodecylthioacetic aciddodecylmercaptoacetic acidSCHEMBL1405335DTXSID8073398DODECYLSULFANYL-ACETIC ACIDLZQSKUQISWIZQS-UHFFFAOYSA-NNSC408523STK687638
Database identifiers
- CAS
13753-71-4- PubChem CID
- 83701
- DTXSID
DTXSID8073398- EC Number
- 237-336-4
- Nikkaji
- J278.032A
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 13
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- EPA Substance Registry System
- Acetic acid, (dodecylthio)- (13753-71-4)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Compound notes
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