S-propyl 2-diethoxyphosphorylpropanethioate

C10H21O4PS — CID 15111680

IUPACS-propyl 2-diethoxyphosphorylpropanethioate
SMILESCCCSC(=O)C(C)P(=O)(OCC)OCC
InChIInChI=1S/C10H21O4PS/c1-5-8-16-10(11)9(4)15(12,13-6-2)14-7-3/h9H,5-8H2,1-4H3
InChIKeyGCVLPGQKTRNVEO-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.31
Rot. Bonds8

About S-propyl 2-diethoxyphosphorylpropanethioate

S-propyl 2-diethoxyphosphorylpropanethioate (PubChem CID 15111680) has the molecular formula C10H21O4PS and a molecular weight of 268.31 g/mol. Its IUPAC name is S-propyl 2-diethoxyphosphorylpropanethioate.

Molecular Properties

Compound NameS-propyl 2-diethoxyphosphorylpropanethioate
PubChem CID15111680
Molecular FormulaC10H21O4PS
Molecular Weight268.31 g/mol
Exact Mass268.09
IUPAC NameS-propyl 2-diethoxyphosphorylpropanethioate
SMILESCCCSC(=O)C(C)P(=O)(OCC)OCC
InChIInChI=1S/C10H21O4PS/c1-5-8-16-10(11)9(4)15(12,13-6-2)14-7-3/h9H,5-8H2,1-4H3
InChIKeyGCVLPGQKTRNVEO-UHFFFAOYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane
CID 12536435
1-cyclopropyl-2-diethoxyphosphorylpropan-1-one
CID 71426215
ethyl 3-diethoxyphosphoryl-2-hydroxybutanoate
CID 23420452
(2R,3S)-3-diethoxyphosphorylbutan-2-ol
CID 11031085
2-diethoxyphosphorylbutane
CID 2733649
1-diethoxyphosphorylethanamine
CID 5149858
1-deuterio-1-diethoxyphosphoryl-1-fluoroethane
CID 10910232
bis(propylsulfanyl)methanone
CID 536266
ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate
CID 98182463
ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
butyl (2S)-2-butoxy-2-diethoxyphosphorylacetate
CID 90756481
methyl 3-diethoxyphosphorylbutanoate
CID 14418068

Frequently Asked Questions

What is the IUPAC name of S-propyl 2-diethoxyphosphorylpropanethioate?
The IUPAC name of S-propyl 2-diethoxyphosphorylpropanethioate (CID 15111680) is S-propyl 2-diethoxyphosphorylpropanethioate.
What is the SMILES notation for S-propyl 2-diethoxyphosphorylpropanethioate?
The canonical SMILES for S-propyl 2-diethoxyphosphorylpropanethioate is CCCSC(=O)C(C)P(=O)(OCC)OCC.
What is the InChIKey of S-propyl 2-diethoxyphosphorylpropanethioate?
The InChIKey is GCVLPGQKTRNVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O4PS/c1-5-8-16-10(11)9(4)15(12,13-6-2)14-7-3/h9H,5-8H2,1-4H3.
What are the key properties of S-propyl 2-diethoxyphosphorylpropanethioate?
S-propyl 2-diethoxyphosphorylpropanethioate has a molecular weight of 268.31 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl 2-diethoxyphosphorylpropanethioate is sourced from PubChem (CID 15111680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).