Basic information
- CAS
101670-67-1- Standard SMILES
S=C=Nc1cc(N=C=S)cc(N=C=S)c1- InChIKey
LLJPDGVAIMDGFS-UHFFFAOYSA-N- Molecular formula
- C9H3N3S3
- Average molar mass
- 249.3 g/mol
- Monoisotopic mass
- 248.94891063
Names & identifiers
- Preferred name
- ISOTHIOCYANIC ACID, s-PHENENYL ESTER
- IUPAC
- 1,3,5-triisothiocyanatobenzene
- English name
- 1,3,5-triisothiocyanatobenzene
- Molecular formula
- C9H3N3S3
- Molecular weight
- 0
Names & synonyms
101670-67-1ISOTHIOCYANIC ACID, s-PHENENYL ESTERIsothiocyanic acid, s-phenenyl triesterBRN 32937631,3,5-TrithioisocyanobenzeneDTXSID601441113-13-00-00555 (Beilstein Handbook Reference)RefChem:150045DTXCID6066602LLJPDGVAIMDGFS-UHFFFAOYSA-N1,3,5-TriisothiocyanatobenzeneSCHEMBL7387255
Show more names
1,3,5-triisothio-cyanatobenzene1,3,5-Triisothiocyanatobenzene #Benzene, 1,3,5-triisothiocyanato-
Database identifiers
- CAS
101670-67-1- PubChem CID
- 58712
- DTXSID
DTXSID60144111
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 294
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers6 total
吉林中科研伸科技有限公司0431-80534353 19917294565 · [email protected]
山东弗珍化学科技有限公司13146841504 · [email protected]
河南阿尔法化工有限公司0371-55055611 18137792234 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
郑州研德生物科技有限公司13298105281 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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