3-Ethylrhodanine

HCID 82098

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Basic information

CAS: 7648-01-3
Standard SMILES: CCN1C(=O)CSC1=S
InChIKey: UPCYEFFISUGBRW-UHFFFAOYSA-N
Molecular formula: C5H7NOS2
Average molar mass: 161.3 g/mol
Monoisotopic mass: 160.99690584

Names & identifiers

Preferred name: 3-Ethylrhodanine
IUPAC: 3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
English name: 3-Ethylrhodanine
Molecular formula: C5H7NOS2
Molecular weight: 161.25

Names & synonyms

3-Ethylrhodanine3-Ethyl-2-thioxo-4-thiazolidinone4-Thiazolidinone, 3-ethyl-2-thioxo-3-Ethylrhodamine42KLQ911HTEINECS 231-603-9NSC-81656BRN 0121471UNII-42KLQ911HTDTXSID40647613-ETHYLTHIAZOLIDIN-4-ONE-2-THIONE4-27-00-03189 (Beilstein Handbook Reference)

Show more names

RDSRDN4-ThiazolidinoneEA492AKOS B0290983-Ethylrodanin3-ethyl-rhodanin3-ethvlrhodanine

RefChem:93870DTXCID4047884UPCYEFFISUGBRW-UHFFFAOYSA-N7648-01-33-Ethyl-2-thioxothiazolidin-4-oneN-Ethylrhodanine3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-oneRhodanine, 3-ethyl-

Database identifiers

CAS: 7648-01-3
PubChem CID: 82098
DTXSID: DTXSID4064761
UNII: 42KLQ911HT
EC Number: 231-603-9
Nikkaji: J14.772I

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 77.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 157

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 36 · 36-39 °C(lit.)
Boiling point: 128 °C4 · 128 °C4 mm Hg(lit.)
Density: 1.303 g/mL · 1.303 g/mL at 25 °C(lit.)
refractive index: 1.548 · 1.5480 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: 0 · 0-6°C
form: solid
pka: -1.76 · -1.76±0.20(Predicted)
color: Light yellow to Yellow to Orange
CAS DataBase Reference: 7648 · 7648-01-3(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 42 KLQ911HT · 42KLQ911HT
EPA Substance Registry System: 4 · 4-Thiazolidinone, 3-ethyl-2-thioxo- (7648-01-3)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 301 · P301+P312a-P330-P501a-P264-P270-P301+P312+P330-P501
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
RTECS: 8092000 · VI8092000
TSCA: TSCA listed
HS Code: 2934100090 · 2934100090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
tsca: TSCA listed
rtecs: VI8092000
hs_code: 2934100090
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36
Hazard statements: H302
Precautionary statements: P301+P312a-P330-P501a-P264-P270-P301+P312+P330-P501