ethyl N-[2-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioylsulfanyl]acetyl]-N-methylcarbamate

C10H20NO5PS2 — CID 129318199

IUPACethyl N-[2-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioylsulfanyl]acetyl]-N-methylcarbamate
SMILES[2H]C([2H])([2H])C([2H])([2H])OP(=S)(OC([2H])([2H])C([2H])([2H])[2H])SCC(=O)N(C)C(=O)OCC
InChIInChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3/i2D3,3D3,6D2,7D2
InChIKeyKLGMSAOQDHLCOS-PUVRZNKUSA-N
MW339.44 g/mol
LogP2.63
Rot. Bonds10

About ethyl N-[2-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioylsulfanyl]acetyl]-N-methylcarbamate

ethyl N-[2-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioylsulfanyl]acetyl]-N-methylcarbamate (PubChem CID 129318199) has the molecular formula C10H20NO5PS2 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl N-[2-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioylsulfanyl]acetyl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[2-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioylsulfanyl]acetyl]-N-methylcarbamate
PubChem CID129318199
Molecular FormulaC10H20NO5PS2
Molecular Weight339.44 g/mol
Exact Mass339.11
IUPAC Nameethyl N-[2-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioylsulfanyl]acetyl]-N-methylcarbamate
SMILES[2H]C([2H])([2H])C([2H])([2H])OP(=S)(OC([2H])([2H])C([2H])([2H])[2H])SCC(=O)N(C)C(=O)OCC
InChIInChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3/i2D3,3D3,6D2,7D2
InChIKeyKLGMSAOQDHLCOS-PUVRZNKUSA-N
XLogP2.63
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-diethoxyphosphinothioylsulfanylacetate
CID 13524
2-dimethoxyphosphinothioylsulfanyl-N-methoxy-N-methylacetamide
CID 87565418
2-dimethoxyphosphinothioylsulfanyl-N,N-dimethylacetamide
CID 118996707
2-dimethoxyphosphinothioylsulfanyl-N-formyl-N-(trideuteriomethyl)acetamide
CID 171381691
azane;hydroxy-bis(1,1,2,2,2-pentadeuterioethoxy)-sulfanylidene-λ5-phosphane
CID 171380944
ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]-methylamino]-3-methylbutanoate
CID 23263814
S-diethoxyphosphinothioyl N,N-dimethylcarbamothioate
CID 117059462
ethyl N,N-diaminocarbamate
CID 54365685
1,1,2,2,2-pentadeuterioethyl propanoate
CID 171380525
ethyl N-(2-chloroethyl)-N-methylcarbamate
CID 12882312
ethyl 2-[2-[ethoxy(phenoxy)phosphinothioyl]sulfanylacetyl]sulfanylacetate
CID 12845706
1,1-dideuterioethyl 2,2,2-trideuterioacetate
CID 102174942

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioylsulfanyl]acetyl]-N-methylcarbamate?
The IUPAC name of ethyl N-[2-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioylsulfanyl]acetyl]-N-methylcarbamate (CID 129318199) is ethyl N-[2-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioylsulfanyl]acetyl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[2-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioylsulfanyl]acetyl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[2-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioylsulfanyl]acetyl]-N-methylcarbamate is [2H]C([2H])([2H])C([2H])([2H])OP(=S)(OC([2H])([2H])C([2H])([2H])[2H])SCC(=O)N(C)C(=O)OCC.
What is the InChIKey of ethyl N-[2-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioylsulfanyl]acetyl]-N-methylcarbamate?
The InChIKey is KLGMSAOQDHLCOS-PUVRZNKUSA-N. The full InChI is InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3/i2D3,3D3,6D2,7D2.
What are the key properties of ethyl N-[2-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioylsulfanyl]acetyl]-N-methylcarbamate?
ethyl N-[2-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioylsulfanyl]acetyl]-N-methylcarbamate has a molecular weight of 339.44 g/mol, XLogP of 2.63, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioylsulfanyl]acetyl]-N-methylcarbamate is sourced from PubChem (CID 129318199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).