Basic information
- CAS
2896-98-2- Standard SMILES
O=C1CCSCCN1- InChIKey
YBUWZZKYXPWDGO-UHFFFAOYSA-N- Molecular formula
- C5H9NOS
- Average molar mass
- 131.2 g/mol
- Monoisotopic mass
- 131.04048508
Names & identifiers
- Preferred name
- 1,4-Thiazepan-5-one
- IUPAC
- 1,4-thiazepan-5-one
- English name
- 1,4-Thiazepan-5-one
- Molecular formula
- C5H9NOS
- Molecular weight
- 131.2
Names & synonyms
1,4-thiazepan-5-oneDTXSID40301568RefChem:417035DTXCID80252702803-435-12896-98-2Tetrahydro-1,4-thiazepan-5-one1,4-Thiazepin-5(2H)-one, tetrahydro-MFCD111119661,4-Thiazepin-5(2H)-one,tetrahydro-NSC144313Perhydro-1,4-thazepin-5-one
Show more names
SCHEMBL1593092SCHEMBL3876418SCHEMBL4240098SCHEMBL5162233SCHEMBL9877412hexahydro-1,4-thiazepin-5-oneYBUWZZKYXPWDGO-UHFFFAOYSA-NALBB-022853
Database identifiers
- CAS
2896-98-2- PubChem CID
- 286337
- DTXSID
DTXSID40301568- EC Number
- 803-435-1
- Nikkaji
- J2.087.287J
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 94.4
Physicochemical properties
- Melting point
- 113 · 113-114 °C
- Boiling point
- 347.4 · 347.4±35.0 °C(Predicted)
- Density
- 1.129 · 1.129±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- solid
- pka
- 15.8 · 15.80±0.20(Predicted)
- Appearance
- White to off-white Solid
- InChI
- 1S/C5H9NOS/c7-5-1-3-8-4-2-6-5/h1-4H2,(H,6,7)
- InChIKey
- YBUWZZKYXPWDGO-UHFFFAOYSA-N
- SMILES
- O=C1CCSCCN1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06,GHS09
- Signal word
- Danger
- Hazard statements
- 301 · H301-H411
- Precautionary statements
- 264 · P264-P270-P273-P301+P310-P391-P405
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
H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (97.4%)
Safety data
- wgk
- 3
- ridadr
- UN 2810 6.1 / PGIII
- risk_code
- 25-52
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS09
- hazard_code
- T
- safety_code
- 45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301-H411
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 2
- Precautionary statements
- P264-P270-P273-P301+P310-P391-P405
Chemistry & industry
Applications
Uses1,4-Thiazepan-5-one can be used for combination therapy of hepatitis B infections.
Upstream & downstream products
Upstream raw materials
Suppliers25 total
韶远科技(上海)有限公司4000665055 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
苏州亚衍医药科技有限公司17715136450 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
天津林宸科技有限公司15122256084 15122256084 · [email protected]
Shanxi Tihondan Pharmaceutical Technology Co., Ltd+8618235132063 · [email protected]
苏州施亚生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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