1,4,10,13-Tetrathia-7,16-diazacyclooctadecane
Basic information
- CAS
20934-69-4- Standard SMILES
C1CSCCSCCNCCSCCSCCN1- InChIKey
HDQRZGDWLMSBSD-UHFFFAOYSA-N- Molecular formula
- C12H26N2S4
- Average molar mass
- 326.6 g/mol
- Monoisotopic mass
- 326.09788353
Names & identifiers
- Preferred name
- 1,4,10,13-Tetrathia-7,16-diazacyclooctadecane
- IUPAC
- 1,4,10,13-tetrathia-7,16-diazacyclooctadecane
- English name
- 1,4,10,13-Tetrathia-7,16-diazacyclooctadecane
- Molecular formula
- C12H26N2S4
- Molecular weight
- 326.61
Names & synonyms
1,4,10,13-Tetrathia-7,16-diazacyclooctadecane20934-69-4DTXSID10339974RefChem:219795DTXCID80291055HDQRZGDWLMSBSD-UHFFFAOYSA-NSCHEMBL1615244C12H26N2S4MFCD00051807AKOS025294882AS-66826ST50826211
Show more names
7,16-Diaza-1,4,10,13-tetrathiacyclooctadecane
1,7,10,16-tetrathia- 4,13-diazacyclooctadecane1,7,10,16-tetrathia-4,13-diazacyclooctadecane
Database identifiers
- CAS
20934-69-4- PubChem CID
- 560494
- DTXSID
DTXSID10339974- EC Number
- 681-535-2
- Nikkaji
- J661.670D
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Melting point
- 128 · 128-132°C
- Boiling point
- 512.9 · 512.9±45.0 °C(Predicted)
- Density
- 1.055 · 1.055±0.06 g/cm3(Predicted)
- pka
- 9.31 · 9.31±0.20(Predicted)
- BRN
- 514051 · 514051
- InChI
- InChI=1S/C12H26N2S4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h13-14H,1-12H2
- InChIKey
- HDQRZGDWLMSBSD-UHFFFAOYSA-N
- SMILES
- S1CCNCCSCCSCCNCCSCC1
- Symbol(GHS)
- 7 · GHS07
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- risk_code
- 36/37/38
- Symbol(GHS)
- GHS07
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
3 records
Compound notes
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