1Lambda6-thiepane-1,1,4-trione
Basic information
- CAS
41511-88-0- Standard SMILES
O=C1CCCS(=O)(=O)CC1- InChIKey
KDZIXNJWKFGGSI-UHFFFAOYSA-N- Molecular formula
- C6H10O3S
- Average molar mass
- 162.21 g/mol
- Monoisotopic mass
- 162.03506535
Names & identifiers
- Preferred name
- 1Lambda6-thiepane-1,1,4-trione
- IUPAC
- 1,1-dioxothiepan-4-one
- English name
- 4-Thiepanone, 1,1-dioxide
- Molecular formula
- C6H10O3S
- Molecular weight
- 162.21
Names & synonyms
1lambda6-thiepane-1,1,4-trione41511-88-0RefChem:439326852-957-61,1-dioxothiepan-4-one4-thiepanone S,S-dioxide4-?Thiepanone 1,?1-?dioxide1|E?-thiepane-1,1,4-trione1|E6-thiepane-1,1,4-trioneHMS1681M194-THIEPANONE 1,1-DIOXIDERBA51188
Show more names
4-Thiepanone, 1,1-dioxide
1$l^{6}-thiepane-1,1,4-trione1lambda~6~-thiepane-1,1,4-trioneAKOS000541189CS-0244841EU-0033732EN300-295433Z57066881
Database identifiers
- CAS
41511-88-0- PubChem CID
- 762663
- EC Number
- 852-957-6
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 59.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Boiling point
- 385.4 · 385.4±35.0 °C(Predicted)
- Density
- 1.274 · 1.274±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H302-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H302-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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