[(2R)-1-azaniumylpropan-2-yl]azanium;dioxido-oxo-sulfanylidene-λ6-sulfane;hydrate

C3H14N2O4S2 — CID 139064636

IUPAC[(2R)-1-azaniumylpropan-2-yl]azanium;dioxido-oxo-sulfanylidene-λ6-sulfane;hydrate
SMILESC[C@@H]([NH3+])C[NH3+].O.O=S([O-])([O-])=S
InChIInChI=1S/C3H10N2.H2O3S2.H2O/c1-3(5)2-4;1-5(2,3)4;/h3H,2,4-5H2,1H3;(H2,1,2,3,4);1H2/t3-;;/m1../s1
InChIKeyBEDRAAATMMTNAX-HWYNEVGZSA-N
MW206.29 g/mol
LogP-3.97
Rot. Bonds1

About [(2R)-1-azaniumylpropan-2-yl]azanium;dioxido-oxo-sulfanylidene-λ6-sulfane;hydrate

[(2R)-1-azaniumylpropan-2-yl]azanium;dioxido-oxo-sulfanylidene-λ6-sulfane;hydrate (PubChem CID 139064636) has the molecular formula C3H14N2O4S2 and a molecular weight of 206.29 g/mol. Its IUPAC name is [(2R)-1-azaniumylpropan-2-yl]azanium;dioxido-oxo-sulfanylidene-λ6-sulfane;hydrate.

Molecular Properties

Compound Name[(2R)-1-azaniumylpropan-2-yl]azanium;dioxido-oxo-sulfanylidene-λ6-sulfane;hydrate
PubChem CID139064636
Molecular FormulaC3H14N2O4S2
Molecular Weight206.29 g/mol
Exact Mass206.04
IUPAC Name[(2R)-1-azaniumylpropan-2-yl]azanium;dioxido-oxo-sulfanylidene-λ6-sulfane;hydrate
SMILESC[C@@H]([NH3+])C[NH3+].O.O=S([O-])([O-])=S
InChIInChI=1S/C3H10N2.H2O3S2.H2O/c1-3(5)2-4;1-5(2,3)4;/h3H,2,4-5H2,1H3;(H2,1,2,3,4);1H2/t3-;;/m1../s1
InChIKeyBEDRAAATMMTNAX-HWYNEVGZSA-N
XLogP-3.97
TPSA149.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 5-3.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-azaniumylpropan-2-yl]azanium;dioxido-oxo-sulfanylidene-λ6-sulfane;hydrate?
The IUPAC name of [(2R)-1-azaniumylpropan-2-yl]azanium;dioxido-oxo-sulfanylidene-λ6-sulfane;hydrate (CID 139064636) is [(2R)-1-azaniumylpropan-2-yl]azanium;dioxido-oxo-sulfanylidene-λ6-sulfane;hydrate.
What is the SMILES notation for [(2R)-1-azaniumylpropan-2-yl]azanium;dioxido-oxo-sulfanylidene-λ6-sulfane;hydrate?
The canonical SMILES for [(2R)-1-azaniumylpropan-2-yl]azanium;dioxido-oxo-sulfanylidene-λ6-sulfane;hydrate is C[C@@H]([NH3+])C[NH3+].O.O=S([O-])([O-])=S.
What is the InChIKey of [(2R)-1-azaniumylpropan-2-yl]azanium;dioxido-oxo-sulfanylidene-λ6-sulfane;hydrate?
The InChIKey is BEDRAAATMMTNAX-HWYNEVGZSA-N. The full InChI is InChI=1S/C3H10N2.H2O3S2.H2O/c1-3(5)2-4;1-5(2,3)4;/h3H,2,4-5H2,1H3;(H2,1,2,3,4);1H2/t3-;;/m1../s1.
What are the key properties of [(2R)-1-azaniumylpropan-2-yl]azanium;dioxido-oxo-sulfanylidene-λ6-sulfane;hydrate?
[(2R)-1-azaniumylpropan-2-yl]azanium;dioxido-oxo-sulfanylidene-λ6-sulfane;hydrate has a molecular weight of 206.29 g/mol, XLogP of -3.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-azaniumylpropan-2-yl]azanium;dioxido-oxo-sulfanylidene-λ6-sulfane;hydrate is sourced from PubChem (CID 139064636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).