(1R)-1-diethoxyphosphoryl-3-methylsulfanylpropan-1-amine

C8H20NO3PS — CID 12524631

IUPAC(1R)-1-diethoxyphosphoryl-3-methylsulfanylpropan-1-amine
SMILESCCOP(=O)(OCC)[C@@H](N)CCSC
InChIInChI=1S/C8H20NO3PS/c1-4-11-13(10,12-5-2)8(9)6-7-14-3/h8H,4-7,9H2,1-3H3/t8-/m1/s1
InChIKeyZPIAWAWHXSYEHR-MRVPVSSYSA-N
MW241.29 g/mol
LogP2.29
Rot. Bonds8

About (1R)-1-diethoxyphosphoryl-3-methylsulfanylpropan-1-amine

(1R)-1-diethoxyphosphoryl-3-methylsulfanylpropan-1-amine (PubChem CID 12524631) has the molecular formula C8H20NO3PS and a molecular weight of 241.29 g/mol. Its IUPAC name is (1R)-1-diethoxyphosphoryl-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name(1R)-1-diethoxyphosphoryl-3-methylsulfanylpropan-1-amine
PubChem CID12524631
Molecular FormulaC8H20NO3PS
Molecular Weight241.29 g/mol
Exact Mass241.09
IUPAC Name(1R)-1-diethoxyphosphoryl-3-methylsulfanylpropan-1-amine
SMILESCCOP(=O)(OCC)[C@@H](N)CCSC
InChIInChI=1S/C8H20NO3PS/c1-4-11-13(10,12-5-2)8(9)6-7-14-3/h8H,4-7,9H2,1-3H3/t8-/m1/s1
InChIKeyZPIAWAWHXSYEHR-MRVPVSSYSA-N
XLogP2.29
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphorylbutane
CID 2733649
1-diethoxyphosphorylsulfanyl-2-methylsulfanylethane
CID 24841778
[(2S)-1-[[(2R)-3-chloro-1-(1-diethoxyphosphorylethylamino)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate
CID 175067456
1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane
CID 12536435
2-amino-4-methylsulfanylbutanoic acid;ethoxyethane
CID 141375461
1-[difluoromethyl(ethoxy)phosphoryl]oxyethane
CID 2758305
2-diethoxyphosphoryl-1-methylsulfanylethanamine
CID 175798762
(S)-diethoxyphosphoryl-(4-iodophenyl)methanamine
CID 171191723
(2S)-2-amino-1-ethoxy-4-methylsulfanylbutan-1-ol
CID 163198901
ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
1-deuterio-1-diethoxyphosphoryl-1-fluoroethane
CID 10910232
2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 87305409

Frequently Asked Questions

What is the IUPAC name of (1R)-1-diethoxyphosphoryl-3-methylsulfanylpropan-1-amine?
The IUPAC name of (1R)-1-diethoxyphosphoryl-3-methylsulfanylpropan-1-amine (CID 12524631) is (1R)-1-diethoxyphosphoryl-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for (1R)-1-diethoxyphosphoryl-3-methylsulfanylpropan-1-amine?
The canonical SMILES for (1R)-1-diethoxyphosphoryl-3-methylsulfanylpropan-1-amine is CCOP(=O)(OCC)[C@@H](N)CCSC.
What is the InChIKey of (1R)-1-diethoxyphosphoryl-3-methylsulfanylpropan-1-amine?
The InChIKey is ZPIAWAWHXSYEHR-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H20NO3PS/c1-4-11-13(10,12-5-2)8(9)6-7-14-3/h8H,4-7,9H2,1-3H3/t8-/m1/s1.
What are the key properties of (1R)-1-diethoxyphosphoryl-3-methylsulfanylpropan-1-amine?
(1R)-1-diethoxyphosphoryl-3-methylsulfanylpropan-1-amine has a molecular weight of 241.29 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-diethoxyphosphoryl-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 12524631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).