1,4-Tetrahydrothiazine-3-one

HCID 88402

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Basic information

CAS: 20196-21-8
Standard SMILES: O=C1CSCCN1
InChIKey: HBDDRESWUAFAHY-UHFFFAOYSA-N
Molecular formula: C4H7NOS
Average molar mass: 117.17 g/mol
Monoisotopic mass: 117.02483502

Names & identifiers

Preferred name: 1,4-Tetrahydrothiazine-3-one
IUPAC: thiomorpholin-3-one
English name: thiomorpholin-3-one
Molecular formula: C4H7NOS
Molecular weight: 117.17

Names & synonyms

Thiomorpholin-3-one3-ThiomorpholinoneThiomorpholinone1,4-Tetrahydrothiazine-3-one1,4-Thiazinan-3-oneEINECS 243-581-8UNII-SK56OUS8CHSK56OUS8CHNSC 27540BRN 0107799MEXORYL SPNSC-27540

Show more names

hiomorpholin-3-one

DTXSID001740334-27-00-02550 (Beilstein Handbook Reference)RefChem:196833THIOMORPHOLINONE [INCI]DTXCID4096524InChI=1/C4H7NOS/c6-4-3-7-2-1-5-4/h1-3H2,(H,5,620196-21-83-Oxothiomorpholine

Database identifiers

CAS: 20196-21-8
PubChem CID: 88402
DTXSID: DTXSID00174033
UNII: SK56OUS8CH
EC Number: 243-581-8
Nikkaji: J48.860G

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 83

Physicochemical properties

Melting point: 87 · 87-89 °C(Solv: ethyl acetate (141-78-6))
Boiling point: 185 °C · 185 °C(Press: 18 Torr)
Density: 1.189 · 1.189±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 14.19 · 14.19±0.20(Predicted)
Appearance: Light yellow to yellow Solid
Cosmetics Ingredients Functions: SKIN CONDITIONINGANTIOXIDANT
LogP: 0.059 · 0.059 (est)
EWG's Food Scores: 1 · 1
FDA UNII: 56 OUS8CH · SK56OUS8CH
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2 (100%)；STOT SE 3 (50%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H319-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P