(1-Adamantylthio)acetic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
95769-28-1- Standard SMILES
O=C(O)CSC12CC3CC(CC(C3)C1)C2- InChIKey
DMZIQLZIXCFDQQ-UHFFFAOYSA-N- Molecular formula
- C12H18O2S
- Average molar mass
- 226.34 g/mol
- Monoisotopic mass
- 226.10275099
Names & identifiers
- Preferred name
- (1-Adamantylthio)acetic acid
- IUPAC
- 2-(1-adamantylsulfanyl)acetic acid
- English name
- (1-ADAMANTYLSULFANYL)ACETIC ACID
- Molecular formula
- C12H18O2S
- Molecular weight
- 226.34
Names & synonyms
95769-28-1(1-ADAMANTYLTHIO)ACETIC ACID2-(Adamantan-1-ylthio)acetic acid2-(1-adamantylsulfanyl)acetic acid(Adamantan-1-ylsulfanyl)-acetic acidMFCD018211912-adamantanylthioacetic acid(1-adamantylsulfanyl)acetic acid2-(ADAMANTAN-1-YLSULFANYL)ACETIC ACIDacetic acid, (tricyclo[3.3.1.1~3,7~]dec-1-ylthio)-ChemDiv3_000402Oprea1_216081
Show more names
AKOS BB-9350CHEMBRDG-BB 51145122-(1-adamantylthio)acetic acid2-(1-adamantylsulfanyl)ethanoic acid(1-adamantylthio)acetic acid(SALTDATA: FREE)
Oprea1_421467CBDivE_015907SCHEMBL1072524DTXSID503535582-(Adamantan-1-ylthio)aceticacidDMZIQLZIXCFDQQ-UHFFFAOYSA-NHMS1474C06ALBB-010349
Database identifiers
- CAS
95769-28-1- PubChem CID
- 745045
- DTXSID
DTXSID50353558
Properties
Computed structural propertiesFilling in
- XLogP
- 3.1
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 246
Physicochemical properties
- Melting point
- 68 · 68-70 °C(Solv: hexane (110-54-3); pentane (109-66-0))
- Boiling point
- 370.2 · 370.2±25.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- 3.82 · 3.82±0.10(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Related reactions
1 records
Compound notes
Loading…