Q105139398

[object Object]
Name(2z)-3-[(r)-methanesulfinyl]-n-methylprop-2-enimidic acid
WikidataQ105139398
Mol. formulaC5H9NO2S
CAS registry number-
Mol. weight147.1967

Representations

Temporary LOTUS idLTS0262355
Name(2z)-3-[(r)-methanesulfinyl]-n-methylprop-2-enimidic acid
Canonical SMILESCN=C(O)/C=C\[S@@+](C)[O-]
2D SMILESCN=C(O)C=C[S+](C)[O-]
IUPAC name(2Z)-3-[(R)-methanesulfinyl]-N-methylprop-2-enimidic acid
InChIInChI=1S/C5H9NO2S/c1-6-5(7)3-4-9(2)8/h3-4H,1-2H3,(H,6,7)/b4-3-/t9-/m1/s1
InChIKeyKDUDZRNHMJZXLL-ZBJFTSOASA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Glycosmis  Glycosmis citrifolia Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Glycosmis  Glycosmis parviflora Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
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Molecular Properties

Total atom number18
Heavy atom number9
Bond count8
Number of carbons5
Minimal number of rings0
Maximal number of rings0

Molecular Descriptors

NP-likeness score 1
Alogp-1.07
Alogp21.14
Apol 20.4051
Bpol 15.5369
EccentricConnectivityIndexDescriptor 74
FmfDescriptor 0
Fsp3 0.4
FragmentComplexityDescriptor 217.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber104
Xlogp -0.682
ZagrebIndex 34
TopoPSA 55.65