2-ethoxycarbothioylsulfanylethyl-[2-[ethoxy-[2-[ethoxy-[2-[ethoxy-(3-ethoxy-3-oxopropyl)phosphoryl]ethyl]phosphoryl]ethyl]phosphoryl]ethyl]phosphinic acid

C22H46O11P4S2 — CID 118362404

IUPAC2-ethoxycarbothioylsulfanylethyl-[2-[ethoxy-[2-[ethoxy-[2-[ethoxy-(3-ethoxy-3-oxopropyl)phosphoryl]ethyl]phosphoryl]ethyl]phosphoryl]ethyl]phosphinic acid
SMILESCCOC(=O)CCP(=O)(CCP(=O)(CCP(=O)(CCP(=O)(O)CCSC(=S)OCC)OCC)OCC)OCC
InChIInChI=1S/C22H46O11P4S2/c1-6-29-21(23)11-12-35(26,31-8-3)15-16-37(28,33-10-5)18-17-36(27,32-9-4)14-13-34(24,25)19-20-39-22(38)30-7-2/h6-20H2,1-5H3,(H,24,25)
InChIKeyVDDHWGAJCFUCAJ-UHFFFAOYSA-N
MW674.63 g/mol
LogP6.21
Rot. Bonds23

About 2-ethoxycarbothioylsulfanylethyl-[2-[ethoxy-[2-[ethoxy-[2-[ethoxy-(3-ethoxy-3-oxopropyl)phosphoryl]ethyl]phosphoryl]ethyl]phosphoryl]ethyl]phosphinic acid

2-ethoxycarbothioylsulfanylethyl-[2-[ethoxy-[2-[ethoxy-[2-[ethoxy-(3-ethoxy-3-oxopropyl)phosphoryl]ethyl]phosphoryl]ethyl]phosphoryl]ethyl]phosphinic acid (PubChem CID 118362404) has the molecular formula C22H46O11P4S2 and a molecular weight of 674.63 g/mol. Its IUPAC name is 2-ethoxycarbothioylsulfanylethyl-[2-[ethoxy-[2-[ethoxy-[2-[ethoxy-(3-ethoxy-3-oxopropyl)phosphoryl]ethyl]phosphoryl]ethyl]phosphoryl]ethyl]phosphinic acid.

Molecular Properties

Compound Name2-ethoxycarbothioylsulfanylethyl-[2-[ethoxy-[2-[ethoxy-[2-[ethoxy-(3-ethoxy-3-oxopropyl)phosphoryl]ethyl]phosphoryl]ethyl]phosphoryl]ethyl]phosphinic acid
PubChem CID118362404
Molecular FormulaC22H46O11P4S2
Molecular Weight674.63 g/mol
Exact Mass674.14
IUPAC Name2-ethoxycarbothioylsulfanylethyl-[2-[ethoxy-[2-[ethoxy-[2-[ethoxy-(3-ethoxy-3-oxopropyl)phosphoryl]ethyl]phosphoryl]ethyl]phosphoryl]ethyl]phosphinic acid
SMILESCCOC(=O)CCP(=O)(CCP(=O)(CCP(=O)(CCP(=O)(O)CCSC(=S)OCC)OCC)OCC)OCC
InChIInChI=1S/C22H46O11P4S2/c1-6-29-21(23)11-12-35(26,31-8-3)15-16-37(28,33-10-5)18-17-36(27,32-9-4)14-13-34(24,25)19-20-39-22(38)30-7-2/h6-20H2,1-5H3,(H,24,25)
InChIKeyVDDHWGAJCFUCAJ-UHFFFAOYSA-N
XLogP6.21
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.63
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[ethoxy(propyl)phosphoryl]propanoate
CID 14963465
ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate
CID 131843980
ethyl 3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl-ethoxyphosphoryl]propanoate
CID 118351684
ethyl 3-bis(ethylperoxy)phosphorylpropanoate
CID 114986799
18-ethoxycarbothioylsulfanyloctadecanoic acid
CID 44542132
ethyl 5-diethoxyphosphorylpentanoate
CID 2773707
ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate
CID 86228258
ethyl 3-[1-chloroethyl(ethoxy)phosphoryl]propanoate
CID 117062355
ethyl 3-[methoxy(methyl)phosphoryl]propanoate
CID 11019721
ethoxy-(2-ethoxy-2-oxoethyl)phosphinic acid
CID 3613986
ethyl 3-[ethoxy(phenyl)phosphoryl]propanoate
CID 19708049
O-ethyl ethylsulfanylmethanethioate;propanoic acid
CID 175095142

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbothioylsulfanylethyl-[2-[ethoxy-[2-[ethoxy-[2-[ethoxy-(3-ethoxy-3-oxopropyl)phosphoryl]ethyl]phosphoryl]ethyl]phosphoryl]ethyl]phosphinic acid?
The IUPAC name of 2-ethoxycarbothioylsulfanylethyl-[2-[ethoxy-[2-[ethoxy-[2-[ethoxy-(3-ethoxy-3-oxopropyl)phosphoryl]ethyl]phosphoryl]ethyl]phosphoryl]ethyl]phosphinic acid (CID 118362404) is 2-ethoxycarbothioylsulfanylethyl-[2-[ethoxy-[2-[ethoxy-[2-[ethoxy-(3-ethoxy-3-oxopropyl)phosphoryl]ethyl]phosphoryl]ethyl]phosphoryl]ethyl]phosphinic acid.
What is the SMILES notation for 2-ethoxycarbothioylsulfanylethyl-[2-[ethoxy-[2-[ethoxy-[2-[ethoxy-(3-ethoxy-3-oxopropyl)phosphoryl]ethyl]phosphoryl]ethyl]phosphoryl]ethyl]phosphinic acid?
The canonical SMILES for 2-ethoxycarbothioylsulfanylethyl-[2-[ethoxy-[2-[ethoxy-[2-[ethoxy-(3-ethoxy-3-oxopropyl)phosphoryl]ethyl]phosphoryl]ethyl]phosphoryl]ethyl]phosphinic acid is CCOC(=O)CCP(=O)(CCP(=O)(CCP(=O)(CCP(=O)(O)CCSC(=S)OCC)OCC)OCC)OCC.
What is the InChIKey of 2-ethoxycarbothioylsulfanylethyl-[2-[ethoxy-[2-[ethoxy-[2-[ethoxy-(3-ethoxy-3-oxopropyl)phosphoryl]ethyl]phosphoryl]ethyl]phosphoryl]ethyl]phosphinic acid?
The InChIKey is VDDHWGAJCFUCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O11P4S2/c1-6-29-21(23)11-12-35(26,31-8-3)15-16-37(28,33-10-5)18-17-36(27,32-9-4)14-13-34(24,25)19-20-39-22(38)30-7-2/h6-20H2,1-5H3,(H,24,25).
What are the key properties of 2-ethoxycarbothioylsulfanylethyl-[2-[ethoxy-[2-[ethoxy-[2-[ethoxy-(3-ethoxy-3-oxopropyl)phosphoryl]ethyl]phosphoryl]ethyl]phosphoryl]ethyl]phosphinic acid?
2-ethoxycarbothioylsulfanylethyl-[2-[ethoxy-[2-[ethoxy-[2-[ethoxy-(3-ethoxy-3-oxopropyl)phosphoryl]ethyl]phosphoryl]ethyl]phosphoryl]ethyl]phosphinic acid has a molecular weight of 674.63 g/mol, XLogP of 6.21, 23 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbothioylsulfanylethyl-[2-[ethoxy-[2-[ethoxy-[2-[ethoxy-(3-ethoxy-3-oxopropyl)phosphoryl]ethyl]phosphoryl]ethyl]phosphoryl]ethyl]phosphinic acid is sourced from PubChem (CID 118362404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).