1,3-Propanesultam

HCID 642157

Notes Reactions

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Basic information

CAS: 5908-62-3
Standard SMILES: O=S1(=O)CCCN1
InChIKey: XGYCWCIGCYGQFU-UHFFFAOYSA-N
Molecular formula: C3H7NO2S
Average molar mass: 121.16 g/mol
Monoisotopic mass: 121.01974946

Names & identifiers

Preferred name: 1,3-Propanesultam
IUPAC: 1,2-thiazolidine 1,1-dioxide
English name: Isothiazoline 1,1-dioxide
Molecular formula: C3H7NO2S
Molecular weight: 121.16

Names & synonyms

1,3-PropanesultamRefChem:415716800-732-85908-62-3isothiazolidine 1,1-dioxide1,2-thiazolidine 1,1-dioxide1,1-Dioxoisothiazolidine1,1-DIOXO-ISOTHIAZOLIDINEIsothiazoline 1,1-dioxideisothiazolidine, 1,1-dioxideMFCD09802220Propane sultam

Show more names

IsothiazoLidine 1,1-dioxide1,2-thiazolidine-1,1-dioneISOTHIAZOLINE 1,1-DIOXIDE, 10 mM in DMSOISOTHIAZOLINE 1,1 DIOXIDE,ISOTHIAZOLINE 1,1DIOXIDE

1lambda6,2-thiazolidine-1,1-dione1,3 propanesultam1,1-dioxidoisothiazolidineisothiazolidine S,S-dioxideisothiazolidine-1,1-dioxideSCHEMBL27172SCHEMBL142329orb1219930

Database identifiers

CAS: 5908-62-3
PubChem CID: 642157
DTXSID: DTXSID30348987
ChEMBL: CHEMBL3745764
EC Number: 800-732-8
Nikkaji: J1.334.918E

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 54.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 143

Physicochemical properties

Melting point: 145 · 145-146 °C
Boiling point: 128 · 128-132 °C(Press: 0.18 Torr)
Density: 1.326 · 1.326±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 11.52 · 11.52±0.20(Predicted)
form: liquid
color: Colorless to light yellow
InChI: InChI=1S/C3H7NO2S/c5-7(6)3-1-2-4-7/h4H,1-3H2
InChIKey: XGYCWCIGCYGQFU-UHFFFAOYSA-N
SMILES: S1(=O)(=O)CCCN1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
WGK Germany: 3 · 3
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

UsesPropane Sultam is a reactant used in the synthesis of orally bioavailable hebatits B caspid inhibitors as well as in the preparation of cryptochrome imhibitors as antidiabetic agents.