[amino-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanylmethylidene]azanium

C8H15N2O3S+ — CID 20727766

IUPAC[amino-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanylmethylidene]azanium
SMILESC=C(C)C(=O)OCC(O)CSC(N)=[NH2+]
InChIInChI=1S/C8H14N2O3S/c1-5(2)7(12)13-3-6(11)4-14-8(9)10/h6,11H,1,3-4H2,2H3,(H3,9,10)/p+1
InChIKeyBRRNUUNUUIXEGA-UHFFFAOYSA-O
MW219.29 g/mol
LogP-1.73
Rot. Bonds5

About [amino-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanylmethylidene]azanium

[amino-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanylmethylidene]azanium (PubChem CID 20727766) has the molecular formula C8H15N2O3S+ and a molecular weight of 219.29 g/mol. Its IUPAC name is [amino-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanylmethylidene]azanium.

Molecular Properties

Compound Name[amino-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanylmethylidene]azanium
PubChem CID20727766
Molecular FormulaC8H15N2O3S+
Molecular Weight219.29 g/mol
Exact Mass219.08
IUPAC Name[amino-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanylmethylidene]azanium
SMILESC=C(C)C(=O)OCC(O)CSC(N)=[NH2+]
InChIInChI=1S/C8H14N2O3S/c1-5(2)7(12)13-3-6(11)4-14-8(9)10/h6,11H,1,3-4H2,2H3,(H3,9,10)/p+1
InChIKeyBRRNUUNUUIXEGA-UHFFFAOYSA-O
XLogP-1.73
TPSA98.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate
CID 87605994
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
triethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]azanium chloride
CID 18541546
[(2S)-2-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 88713969
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride
CID 19800674
[2-hydroxy-3-(2-methylphosphanylsulfanylethylamino)propyl] 2-methylprop-2-enoate
CID 134373212
1-hydroxyethenyl 3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanyl-2-methylpropanoate
CID 90322710

Frequently Asked Questions

What is the IUPAC name of [amino-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanylmethylidene]azanium?
The IUPAC name of [amino-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanylmethylidene]azanium (CID 20727766) is [amino-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanylmethylidene]azanium.
What is the SMILES notation for [amino-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanylmethylidene]azanium?
The canonical SMILES for [amino-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanylmethylidene]azanium is C=C(C)C(=O)OCC(O)CSC(N)=[NH2+].
What is the InChIKey of [amino-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanylmethylidene]azanium?
The InChIKey is BRRNUUNUUIXEGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N2O3S/c1-5(2)7(12)13-3-6(11)4-14-8(9)10/h6,11H,1,3-4H2,2H3,(H3,9,10)/p+1.
What are the key properties of [amino-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanylmethylidene]azanium?
[amino-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanylmethylidene]azanium has a molecular weight of 219.29 g/mol, XLogP of -1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanylmethylidene]azanium is sourced from PubChem (CID 20727766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).