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

C6H15NO2PS+ — CID 57194703

IUPAC(1-amino-2-methyl-2-sulfanylpropoxy)-ethyl-oxophosphanium
SMILESCC[P+](=O)OC(N)C(C)(C)S
InChIInChI=1S/C6H14NO2PS/c1-4-10(8)9-5(7)6(2,3)11/h5H,4,7H2,1-3H3/p+1
InChIKeyHIHJEEFUKFWRCK-UHFFFAOYSA-O
MW196.23 g/mol
LogP1.76
Rot. Bonds4

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

(1-amino-2-methyl-2-sulfanylpropoxy)-ethyl-oxophosphanium (PubChem CID 57194703) has the molecular formula C6H15NO2PS+ and a molecular weight of 196.23 g/mol. Its IUPAC name is (1-amino-2-methyl-2-sulfanylpropoxy)-ethyl-oxophosphanium.

Molecular Properties

Compound Name(1-amino-2-methyl-2-sulfanylpropoxy)-ethyl-oxophosphanium
PubChem CID57194703
Molecular FormulaC6H15NO2PS+
Molecular Weight196.23 g/mol
Exact Mass196.06
IUPAC Name(1-amino-2-methyl-2-sulfanylpropoxy)-ethyl-oxophosphanium
SMILESCC[P+](=O)OC(N)C(C)(C)S
InChIInChI=1S/C6H14NO2PS/c1-4-10(8)9-5(7)6(2,3)11/h5H,4,7H2,1-3H3/p+1
InChIKeyHIHJEEFUKFWRCK-UHFFFAOYSA-O
XLogP1.76
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

bis(1-amino-2-methyl-2-sulfanylpropoxy)-oxophosphanium
CID 56976746
bis(1,2-diaminobutoxy)-oxophosphanium
CID 57302111
ethyl-(2-methylpropanoyloxy)-oxophosphanium
CID 175345957
ethyl-hydroperoxy-oxophosphanium
CID 59017728
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;manganese
CID 175737812
tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane
CID 173050737
(1R)-1-amino-2-methyl-2-sulfanylpropan-1-ol
CID 89174988
(3S)-3-amino-4-hydroperoxy-2-methylbutane-2-thiol
CID 88932011
bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane
CID 173462825
2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic acid
CID 123718615
(2S)-2-amino-3-methyl-3-sulfanylbutan-1-ol
CID 55285045
(2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid
CID 25240785

Frequently Asked Questions

What is the IUPAC name of (1-amino-2-methyl-2-sulfanylpropoxy)-ethyl-oxophosphanium?
The IUPAC name of (1-amino-2-methyl-2-sulfanylpropoxy)-ethyl-oxophosphanium (CID 57194703) is (1-amino-2-methyl-2-sulfanylpropoxy)-ethyl-oxophosphanium.
What is the SMILES notation for (1-amino-2-methyl-2-sulfanylpropoxy)-ethyl-oxophosphanium?
The canonical SMILES for (1-amino-2-methyl-2-sulfanylpropoxy)-ethyl-oxophosphanium is CC[P+](=O)OC(N)C(C)(C)S.
What is the InChIKey of (1-amino-2-methyl-2-sulfanylpropoxy)-ethyl-oxophosphanium?
The InChIKey is HIHJEEFUKFWRCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H14NO2PS/c1-4-10(8)9-5(7)6(2,3)11/h5H,4,7H2,1-3H3/p+1.
What are the key properties of (1-amino-2-methyl-2-sulfanylpropoxy)-ethyl-oxophosphanium?
(1-amino-2-methyl-2-sulfanylpropoxy)-ethyl-oxophosphanium has a molecular weight of 196.23 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-methyl-2-sulfanylpropoxy)-ethyl-oxophosphanium is sourced from PubChem (CID 57194703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).