methyl 3-diethoxyphosphorylsulfanylpropanoate

C8H17O5PS — CID 12524678

IUPACmethyl 3-diethoxyphosphorylsulfanylpropanoate
SMILESCCOP(=O)(OCC)SCCC(=O)OC
InChIInChI=1S/C8H17O5PS/c1-4-12-14(10,13-5-2)15-7-6-8(9)11-3/h4-7H2,1-3H3
InChIKeyNCRBXSVXAJGQNJ-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.46
Rot. Bonds8

About methyl 3-diethoxyphosphorylsulfanylpropanoate

methyl 3-diethoxyphosphorylsulfanylpropanoate (PubChem CID 12524678) has the molecular formula C8H17O5PS and a molecular weight of 256.26 g/mol. Its IUPAC name is methyl 3-diethoxyphosphorylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-diethoxyphosphorylsulfanylpropanoate
PubChem CID12524678
Molecular FormulaC8H17O5PS
Molecular Weight256.26 g/mol
Exact Mass256.05
IUPAC Namemethyl 3-diethoxyphosphorylsulfanylpropanoate
SMILESCCOP(=O)(OCC)SCCC(=O)OC
InChIInChI=1S/C8H17O5PS/c1-4-12-14(10,13-5-2)15-7-6-8(9)11-3/h4-7H2,1-3H3
InChIKeyNCRBXSVXAJGQNJ-UHFFFAOYSA-N
XLogP2.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-diethoxyphosphorylsulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-diethoxyphosphorylsulfanylacetate
CID 121232781
1-diethoxyphosphorylsulfanyl-2-methylsulfanylethane
CID 24841778
2-diethoxyphosphorylsulfanylethyl(triethyl)azanium
CID 29997
carbonic acid;2-diethoxyphosphorylsulfanyl-N,N-diethylethanamine;ethene
CID 87674337
ethoxy-(2-methoxy-2-oxoethyl)phosphinic acid
CID 86208858
3-diethoxyphosphorylsulfanylpropyl(trimethyl)azanium
CID 10340737
2-[ethoxy(methoxy)phosphoryl]sulfanylethyl-trimethylazanium
CID 121231394
cyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane
CID 23173070
(E)-1-diethoxyphosphorylsulfanyl-5-methoxy-3-methylpent-2-ene
CID 13181464
methyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517210
1-diethoxyphosphorylsulfanylbut-3-en-2-one
CID 24978000
4-diethoxyphosphorylsulfanylbutanenitrile
CID 102373246

Frequently Asked Questions

What is the IUPAC name of methyl 3-diethoxyphosphorylsulfanylpropanoate?
The IUPAC name of methyl 3-diethoxyphosphorylsulfanylpropanoate (CID 12524678) is methyl 3-diethoxyphosphorylsulfanylpropanoate.
What is the SMILES notation for methyl 3-diethoxyphosphorylsulfanylpropanoate?
The canonical SMILES for methyl 3-diethoxyphosphorylsulfanylpropanoate is CCOP(=O)(OCC)SCCC(=O)OC.
What is the InChIKey of methyl 3-diethoxyphosphorylsulfanylpropanoate?
The InChIKey is NCRBXSVXAJGQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O5PS/c1-4-12-14(10,13-5-2)15-7-6-8(9)11-3/h4-7H2,1-3H3.
What are the key properties of methyl 3-diethoxyphosphorylsulfanylpropanoate?
methyl 3-diethoxyphosphorylsulfanylpropanoate has a molecular weight of 256.26 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-diethoxyphosphorylsulfanylpropanoate is sourced from PubChem (CID 12524678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).