CAS 542-85-8

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Also known as: 542-85-8, Isothiocyanatoethane, Ethane, isothiocyanato-, Ethyl mustard oil, Ethylisothiocyanate, Isothiocyanic acid, ethyl ester

Molecular Formula

C₃H₅NS

Molecular Weight

87.15 g/mol

InChI Key

HBNYJWAFDZLWRS-UHFFFAOYSA-N

FDA UNII

3284MJ2T8P

1 2D Structure

CAS 542-85-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

isothiocyanatoethane

2.1.2 InChI

InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3

2.1.3 InChI Key

HBNYJWAFDZLWRS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCN=C=S

2.2 Other Identifiers

2.2.1 UNII

3284MJ2T8P

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ethylisothiocyanate

2.3.2 Depositor-Supplied Synonyms

1. 542-85-8

2. Isothiocyanatoethane

3. Ethane, Isothiocyanato-

4. Ethyl Mustard Oil

5. Ethylisothiocyanate

6. Isothiocyanic Acid, Ethyl Ester

7. Isothiocyanato-ethane

8. Nsc-84212

9. Fema No. 4420

10. Chebi:85098

11. 3284mj2t8p

12. Ethyl Isothiocyanate, 97%

13. C3h5ns

14. Ccris 7323

15. Einecs 208-831-2

16. Nsc 84212

17. Unii-3284mj2t8p

18. Ai3-18428

19. Ethylisothio-cyanate

20. Mfcd00004820

21. 1-isothiocyanatoethane #

22. Isothiocyanic Acid Ethyl Ester

23. Chembl2251727

24. Dtxsid2060258

25. Ethyl Isothiocyanate [mi]

26. Ethyl Isothiocyanate [fhfi]

27. Bcp05940

28. Nsc84212

29. Zinc1736702

30. Stl194264

31. Akos000119775

32. Ft-0627522

33. I0188

34. En300-19657

35. D94745

36. J-521605

37. Q27158332

38. F0001-1427

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₃H₅NS
Molecular Weight	87.15 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	44.4
Heavy Atom Count	5
Formal Charge	0
Complexity	53.9
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1