1-[bis(trideuteriomethoxy)phosphorylsulfanyl]-2-ethylsulfinylethane

C6H15O4PS2 — CID 129318178

IUPAC1-[bis(trideuteriomethoxy)phosphorylsulfanyl]-2-ethylsulfinylethane
SMILES[2H]C([2H])([2H])OP(=O)(OC([2H])([2H])[2H])SCCS(=O)CC
InChIInChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3/i2D3,3D3
InChIKeyPMCVMORKVPSKHZ-XERRXZQWSA-N
MW252.33 g/mol
LogP1.89
Rot. Bonds9

About 1-[bis(trideuteriomethoxy)phosphorylsulfanyl]-2-ethylsulfinylethane

1-[bis(trideuteriomethoxy)phosphorylsulfanyl]-2-ethylsulfinylethane (PubChem CID 129318178) has the molecular formula C6H15O4PS2 and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-[bis(trideuteriomethoxy)phosphorylsulfanyl]-2-ethylsulfinylethane.

Molecular Properties

Compound Name1-[bis(trideuteriomethoxy)phosphorylsulfanyl]-2-ethylsulfinylethane
PubChem CID129318178
Molecular FormulaC6H15O4PS2
Molecular Weight252.33 g/mol
Exact Mass252.05
IUPAC Name1-[bis(trideuteriomethoxy)phosphorylsulfanyl]-2-ethylsulfinylethane
SMILES[2H]C([2H])([2H])OP(=O)(OC([2H])([2H])[2H])SCCS(=O)CC
InChIInChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3/i2D3,3D3
InChIKeyPMCVMORKVPSKHZ-XERRXZQWSA-N
XLogP1.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Oxydemeton-methyl
CID 4618
Demeton-S-methyl
CID 13526
Demeton-S-methylsulphon
CID 28213
1-Diethoxyphosphorylsulfanyl-2-ethylsulfinylethane
CID 17240
Phoratoxon sulfoxide
CID 17426
Oxydeprofos
CID 91523
Thiometon sulfoxide
CID 75917
Demeton-O-methyl sulfoxide
CID 117523
Phosphoric acid, diethyl 2-(ethylsulfinyl)ethyl ester
CID 89981
O,O-dimethyl S-[2-(methylsulfonyl)ethyl] phosphorothioate
CID 85769277
O,O-dimethyl S-[2-(methylsulfinyl)ethyl] phosphorothioate
CID 85769382
Phosphorodithioic acid, S-(2-(ethylsulfonyl)ethyl) O,O-dimethyl ester
CID 88482

Frequently Asked Questions

What is the IUPAC name of 1-[bis(trideuteriomethoxy)phosphorylsulfanyl]-2-ethylsulfinylethane?
The IUPAC name of 1-[bis(trideuteriomethoxy)phosphorylsulfanyl]-2-ethylsulfinylethane (CID 129318178) is 1-[bis(trideuteriomethoxy)phosphorylsulfanyl]-2-ethylsulfinylethane.
What is the SMILES notation for 1-[bis(trideuteriomethoxy)phosphorylsulfanyl]-2-ethylsulfinylethane?
The canonical SMILES for 1-[bis(trideuteriomethoxy)phosphorylsulfanyl]-2-ethylsulfinylethane is [2H]C([2H])([2H])OP(=O)(OC([2H])([2H])[2H])SCCS(=O)CC.
What is the InChIKey of 1-[bis(trideuteriomethoxy)phosphorylsulfanyl]-2-ethylsulfinylethane?
The InChIKey is PMCVMORKVPSKHZ-XERRXZQWSA-N. The full InChI is InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3/i2D3,3D3.
What are the key properties of 1-[bis(trideuteriomethoxy)phosphorylsulfanyl]-2-ethylsulfinylethane?
1-[bis(trideuteriomethoxy)phosphorylsulfanyl]-2-ethylsulfinylethane has a molecular weight of 252.33 g/mol, XLogP of 1.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(trideuteriomethoxy)phosphorylsulfanyl]-2-ethylsulfinylethane is sourced from PubChem (CID 129318178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).