bis(1-amino-2-methyl-2-sulfanylpropoxy)-oxophosphanium

C8H20N2O3PS2+ — CID 56976746

IUPACbis(1-amino-2-methyl-2-sulfanylpropoxy)-oxophosphanium
SMILESCC(C)(S)C(N)O[P+](=O)OC(N)C(C)(C)S
InChIInChI=1S/C8H19N2O3PS2/c1-7(2,15)5(9)12-14(11)13-6(10)8(3,4)16/h5-6H,9-10H2,1-4H3,(H-,15,16)/p+1
InChIKeyPKKRGVZKHZBMBV-UHFFFAOYSA-O
MW287.37 g/mol
LogP1.66
Rot. Bonds6

About bis(1-amino-2-methyl-2-sulfanylpropoxy)-oxophosphanium

bis(1-amino-2-methyl-2-sulfanylpropoxy)-oxophosphanium (PubChem CID 56976746) has the molecular formula C8H20N2O3PS2+ and a molecular weight of 287.37 g/mol. Its IUPAC name is bis(1-amino-2-methyl-2-sulfanylpropoxy)-oxophosphanium.

Molecular Properties

Compound Namebis(1-amino-2-methyl-2-sulfanylpropoxy)-oxophosphanium
PubChem CID56976746
Molecular FormulaC8H20N2O3PS2+
Molecular Weight287.37 g/mol
Exact Mass287.06
IUPAC Namebis(1-amino-2-methyl-2-sulfanylpropoxy)-oxophosphanium
SMILESCC(C)(S)C(N)O[P+](=O)OC(N)C(C)(C)S
InChIInChI=1S/C8H19N2O3PS2/c1-7(2,15)5(9)12-14(11)13-6(10)8(3,4)16/h5-6H,9-10H2,1-4H3,(H-,15,16)/p+1
InChIKeyPKKRGVZKHZBMBV-UHFFFAOYSA-O
XLogP1.66
TPSA87.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1-amino-2-methyl-2-sulfanylpropoxy)-ethyl-oxophosphanium
CID 57194703
bis(diaminomethoxy)-oxophosphanium
CID 88635962
bis(1,2-diaminobutoxy)-oxophosphanium
CID 57302111
tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane
CID 173050737
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;manganese
CID 175737812
(1R)-1-amino-2-methyl-2-sulfanylpropan-1-ol
CID 89174988
bis(difluoromethoxy)-oxophosphanium
CID 21265767
bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane
CID 173462825
(2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid
CID 25240785
bis(2-aminopropan-2-yloxy)-oxophosphanium
CID 87210634
3-aminobutane-2,2-dithiol
CID 145385603
1-hydroxyethyl 2-amino-3-methyl-3-sulfanylbutanoate
CID 122661691

Frequently Asked Questions

What is the IUPAC name of bis(1-amino-2-methyl-2-sulfanylpropoxy)-oxophosphanium?
The IUPAC name of bis(1-amino-2-methyl-2-sulfanylpropoxy)-oxophosphanium (CID 56976746) is bis(1-amino-2-methyl-2-sulfanylpropoxy)-oxophosphanium.
What is the SMILES notation for bis(1-amino-2-methyl-2-sulfanylpropoxy)-oxophosphanium?
The canonical SMILES for bis(1-amino-2-methyl-2-sulfanylpropoxy)-oxophosphanium is CC(C)(S)C(N)O[P+](=O)OC(N)C(C)(C)S.
What is the InChIKey of bis(1-amino-2-methyl-2-sulfanylpropoxy)-oxophosphanium?
The InChIKey is PKKRGVZKHZBMBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H19N2O3PS2/c1-7(2,15)5(9)12-14(11)13-6(10)8(3,4)16/h5-6H,9-10H2,1-4H3,(H-,15,16)/p+1.
What are the key properties of bis(1-amino-2-methyl-2-sulfanylpropoxy)-oxophosphanium?
bis(1-amino-2-methyl-2-sulfanylpropoxy)-oxophosphanium has a molecular weight of 287.37 g/mol, XLogP of 1.66, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-amino-2-methyl-2-sulfanylpropoxy)-oxophosphanium is sourced from PubChem (CID 56976746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).