3-Isothiocyanato-2,3-dihydro-1lambda6-thiophene-1,1-dione
Basic information
- CAS
893725-07-0- Standard SMILES
O=S1(=O)C=CC(N=C=S)C1- InChIKey
FDGVAEUKGZDPCQ-UHFFFAOYSA-N- Molecular formula
- C5H5NO2S2
- Average molar mass
- 175.2 g/mol
- Monoisotopic mass
- 174.97617075
Names & identifiers
- Preferred name
- 3-Isothiocyanato-2,3-dihydro-1lambda6-thiophene-1,1-dione
- IUPAC
- 3-isothiocyanato-2,3-dihydrothiophene 1,1-dioxide
Names & synonyms
893725-07-03-Isothiocyanato-2,3-dihydro-1lambda6-thiophene-1,1-dioneRefChem:502883837-167-13-isothiocyanato-2,3-dihydrothiophene 1,1-dioxideTKB72507AKOS000269834AKOS016039850NCGC00665655-01EN300-939203-isothiocyanato-2,3-dihydro-1|E?-thiophene-1,1-dioneF3204-0007
Show more names
3-isothiocyanato-2,3-dihydro-1$l^{6}-thiophene-1,1-dione3-isothiocyanato-2,3-dihydro-1lambda-thiophene-1,1-dione2,?3-?Dihydro-?3-?isothiocyanato-?thiophene 1,?1-?dioxide
Database identifiers
- CAS
893725-07-0- PubChem CID
- 16637217
- EC Number
- 837-167-1
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 292
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P342+P316, P362+P364, P403, 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%)
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Related reactions
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Compound notes
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