ethyl 2-[2-[ethoxy(phenoxy)phosphinothioyl]sulfanylacetyl]sulfanylacetate

C14H19O5PS3 — CID 12845706

IUPACethyl 2-[2-[ethoxy(phenoxy)phosphinothioyl]sulfanylacetyl]sulfanylacetate
SMILESCCOC(=O)CSC(=O)CSP(=S)(OCC)Oc1ccccc1
InChIInChI=1S/C14H19O5PS3/c1-3-17-13(15)10-22-14(16)11-23-20(21,18-4-2)19-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyVMEMVRJQKKWODI-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.88
Rot. Bonds10

About ethyl 2-[2-[ethoxy(phenoxy)phosphinothioyl]sulfanylacetyl]sulfanylacetate

ethyl 2-[2-[ethoxy(phenoxy)phosphinothioyl]sulfanylacetyl]sulfanylacetate (PubChem CID 12845706) has the molecular formula C14H19O5PS3 and a molecular weight of 394.48 g/mol. Its IUPAC name is ethyl 2-[2-[ethoxy(phenoxy)phosphinothioyl]sulfanylacetyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[ethoxy(phenoxy)phosphinothioyl]sulfanylacetyl]sulfanylacetate
PubChem CID12845706
Molecular FormulaC14H19O5PS3
Molecular Weight394.48 g/mol
Exact Mass394.01
IUPAC Nameethyl 2-[2-[ethoxy(phenoxy)phosphinothioyl]sulfanylacetyl]sulfanylacetate
SMILESCCOC(=O)CSC(=O)CSP(=S)(OCC)Oc1ccccc1
InChIInChI=1S/C14H19O5PS3/c1-3-17-13(15)10-22-14(16)11-23-20(21,18-4-2)19-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyVMEMVRJQKKWODI-UHFFFAOYSA-N
XLogP3.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-diethoxyphosphinothioylsulfanylacetate
CID 13524
ethyl 2-(3-phenylpropanoylsulfanyl)acetate
CID 175502807
ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate
CID 3732682
ethyl 2-(diphenoxyphosphorylamino)acetate
CID 23242085
2-diphenoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 12878832
butyl diphenoxyphosphorylmethanedithioate
CID 12064349
ethyl 2-[[amino(phenoxy)phosphoryl]amino]acetate
CID 156841904
sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride
CID 175262999
ethoxy-[4-[2-[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]propan-2-yl]phenoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane
CID 88710802
ethyl 2-[2-(3-methoxyphenyl)ethanethioyl]sulfanylacetate
CID 14294109
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
[[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]methylideneamino]thiourea
CID 57106975

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[ethoxy(phenoxy)phosphinothioyl]sulfanylacetyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-[ethoxy(phenoxy)phosphinothioyl]sulfanylacetyl]sulfanylacetate (CID 12845706) is ethyl 2-[2-[ethoxy(phenoxy)phosphinothioyl]sulfanylacetyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-[ethoxy(phenoxy)phosphinothioyl]sulfanylacetyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-[ethoxy(phenoxy)phosphinothioyl]sulfanylacetyl]sulfanylacetate is CCOC(=O)CSC(=O)CSP(=S)(OCC)Oc1ccccc1.
What is the InChIKey of ethyl 2-[2-[ethoxy(phenoxy)phosphinothioyl]sulfanylacetyl]sulfanylacetate?
The InChIKey is VMEMVRJQKKWODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19O5PS3/c1-3-17-13(15)10-22-14(16)11-23-20(21,18-4-2)19-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of ethyl 2-[2-[ethoxy(phenoxy)phosphinothioyl]sulfanylacetyl]sulfanylacetate?
ethyl 2-[2-[ethoxy(phenoxy)phosphinothioyl]sulfanylacetyl]sulfanylacetate has a molecular weight of 394.48 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[ethoxy(phenoxy)phosphinothioyl]sulfanylacetyl]sulfanylacetate is sourced from PubChem (CID 12845706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).