2-(Carbamimidoylsulfanyl)ethanesulfonic acid

C₃H₈N₂O₃S₂CAS 25985-57-3184.23 g/mol

Open in Covalent MOL file

Sulfide Sulfonic acid

Properties

Molecular formula: C₃H₈N₂O₃S₂
Molar mass: 184.23 g/mol
Exact mass: 183.9976 Da
Melting point: 209–270 °C
logP: -0.50Crippen estimate
Polar surface area: 104.2 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

25985-57-3

SMILES

N=C(N)SCCS(=O)(=O)O

InChIKey

LTHWZZOUNJCHES-UHFFFAOYSA-N

InChI

InChI=1S/C3H8N2O3S2/c4-3(5)9-1-2-10(6,7)8/h1-2H2,(H3,4,5)(H,6,7,8)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

2-[(Aminoiminomethyl)thio]ethanesulfonic acid
Ethanesulfonic acid, 2-[(aminoiminomethyl)thio]-
Pseudourea, 2-(2-sulfoethyl)-
Carbamimidothioic acid, 2-sulfoethyl ester
2-S-Thiuronium ethanesulfonate
2-(Carbamimidoylthio)ethanesulfonic acid
Ethanesulfonic acid, 2-(amidinothio)-

Work with 2-(Carbamimidoylsulfanyl)ethanesulfonic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-S-Thiuronium ethanesulfonate108710-70-9Labelled

Similar compounds

3-[(Aminoiminomethyl)thio]-1-propanesulfonic acid21668-81-580 % similar 3-[(Aminoiminomethyl)thio]propanoic acid5398-29-846 % similar S-(2-Aminoethyl)isothiuronium bromide hydrobromide56-10-042 % similar Ethanedisulfonic acid110-04-341 % similar S-Methylisothiourea hemisulfate867-44-739 % similar Taurine107-35-739 % similar 1,3-Propanedisulfonic acid21668-77-938 % similar 1,4-Butanedisulfonic acid27665-39-038 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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