methyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate

C8H16NO5PS — CID 88836644

IUPACmethyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate
SMILESCCOP(=O)(OCC)C(NC=S)C(=O)OC
InChIInChI=1S/C8H16NO5PS/c1-4-13-15(11,14-5-2)7(9-6-16)8(10)12-3/h6-7H,4-5H2,1-3H3,(H,9,16)
InChIKeyYGNQMYGXKWKPFH-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.30
Rot. Bonds8

About methyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate

methyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate (PubChem CID 88836644) has the molecular formula C8H16NO5PS and a molecular weight of 269.26 g/mol. Its IUPAC name is methyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate.

Molecular Properties

Compound Namemethyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate
PubChem CID88836644
Molecular FormulaC8H16NO5PS
Molecular Weight269.26 g/mol
Exact Mass269.05
IUPAC Namemethyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate
SMILESCCOP(=O)(OCC)C(NC=S)C(=O)OC
InChIInChI=1S/C8H16NO5PS/c1-4-13-15(11,14-5-2)7(9-6-16)8(10)12-3/h6-7H,4-5H2,1-3H3,(H,9,16)
InChIKeyYGNQMYGXKWKPFH-UHFFFAOYSA-N
XLogP1.30
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-acetamido-2-diethoxyphosphorylacetate
CID 19013464
2-dibutoxyphosphoryl-2-(methanethioylamino)acetic acid
CID 88836643
methyl 2-dimethoxyphosphoryl-2-formamidoacetate
CID 14840773
2-diethoxyphosphoryl-2-(methylcarbamoylamino)acetamide
CID 3706714
methyl 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-diethoxyphosphorylacetate
CID 123720732
methyl (E)-4-diethoxyphosphorylpent-2-enoate
CID 24864443
methyl 3-diethoxyphosphorylbutanoate
CID 14418068
N-(2-chloro-1-diethoxyphosphorylprop-2-enyl)prop-2-enamide
CID 101350618
methyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate
CID 19801597
ethyl (2R)-3-diethoxyphosphoryl-2-formamidopropanoate
CID 102070420
1-diethoxyphosphorylethanamine
CID 5149858
methyl N-[(1S)-1-diethoxyphosphoryl-2-oxo-2-phenylethyl]carbamate
CID 2133146

Frequently Asked Questions

What is the IUPAC name of methyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate?
The IUPAC name of methyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate (CID 88836644) is methyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate.
What is the SMILES notation for methyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate?
The canonical SMILES for methyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate is CCOP(=O)(OCC)C(NC=S)C(=O)OC.
What is the InChIKey of methyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate?
The InChIKey is YGNQMYGXKWKPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO5PS/c1-4-13-15(11,14-5-2)7(9-6-16)8(10)12-3/h6-7H,4-5H2,1-3H3,(H,9,16).
What are the key properties of methyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate?
methyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate has a molecular weight of 269.26 g/mol, XLogP of 1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate is sourced from PubChem (CID 88836644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).