S-[2-(diethoxyphosphorylamino)ethyl] ethanethioate

C8H18NO4PS — CID 21305988

IUPACS-[2-(diethoxyphosphorylamino)ethyl] ethanethioate
SMILESCCOP(=O)(NCCSC(C)=O)OCC
InChIInChI=1S/C8H18NO4PS/c1-4-12-14(11,13-5-2)9-6-7-15-8(3)10/h4-7H2,1-3H3,(H,9,11)
InChIKeyCBYFUTXPRHMREO-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.04
Rot. Bonds8

About S-[2-(diethoxyphosphorylamino)ethyl] ethanethioate

S-[2-(diethoxyphosphorylamino)ethyl] ethanethioate (PubChem CID 21305988) has the molecular formula C8H18NO4PS and a molecular weight of 255.28 g/mol. Its IUPAC name is S-[2-(diethoxyphosphorylamino)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(diethoxyphosphorylamino)ethyl] ethanethioate
PubChem CID21305988
Molecular FormulaC8H18NO4PS
Molecular Weight255.28 g/mol
Exact Mass255.07
IUPAC NameS-[2-(diethoxyphosphorylamino)ethyl] ethanethioate
SMILESCCOP(=O)(NCCSC(C)=O)OCC
InChIInChI=1S/C8H18NO4PS/c1-4-12-14(11,13-5-2)9-6-7-15-8(3)10/h4-7H2,1-3H3,(H,9,11)
InChIKeyCBYFUTXPRHMREO-UHFFFAOYSA-N
XLogP2.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(diethoxyphosphorylamino)ethyl] ethanethioate?
The IUPAC name of S-[2-(diethoxyphosphorylamino)ethyl] ethanethioate (CID 21305988) is S-[2-(diethoxyphosphorylamino)ethyl] ethanethioate.
What is the SMILES notation for S-[2-(diethoxyphosphorylamino)ethyl] ethanethioate?
The canonical SMILES for S-[2-(diethoxyphosphorylamino)ethyl] ethanethioate is CCOP(=O)(NCCSC(C)=O)OCC.
What is the InChIKey of S-[2-(diethoxyphosphorylamino)ethyl] ethanethioate?
The InChIKey is CBYFUTXPRHMREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO4PS/c1-4-12-14(11,13-5-2)9-6-7-15-8(3)10/h4-7H2,1-3H3,(H,9,11).
What are the key properties of S-[2-(diethoxyphosphorylamino)ethyl] ethanethioate?
S-[2-(diethoxyphosphorylamino)ethyl] ethanethioate has a molecular weight of 255.28 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(diethoxyphosphorylamino)ethyl] ethanethioate is sourced from PubChem (CID 21305988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).