S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate

C9H19O3PS — CID 143969845

IUPACS-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCOCCOP
InChIInChI=1S/C9H19O3PS/c1-9(2,3)8(10)14-7-6-11-4-5-12-13/h4-7,13H2,1-3H3
InChIKeyGWSAIGNNWYXMIT-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.12
Rot. Bonds6

About S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate

S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate (PubChem CID 143969845) has the molecular formula C9H19O3PS and a molecular weight of 238.29 g/mol. Its IUPAC name is S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate
PubChem CID143969845
Molecular FormulaC9H19O3PS
Molecular Weight238.29 g/mol
Exact Mass238.08
IUPAC NameS-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCOCCOP
InChIInChI=1S/C9H19O3PS/c1-9(2,3)8(10)14-7-6-11-4-5-12-13/h4-7,13H2,1-3H3
InChIKeyGWSAIGNNWYXMIT-UHFFFAOYSA-N
XLogP2.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate
CID 58533816
S-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate
CID 88692137
S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate
CID 132596097
S-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate
CID 141213643
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
CID 45377371
S-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate
CID 91087896
S-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate
CID 118964705
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 100910542
2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid
CID 15870030
S-[2-(2-ethoxyethoxy)ethyl] ethanethioate
CID 10607788
tert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate
CID 167520638
S-[2-[2-(2-aminoethoxy)ethoxy]ethyl] ethanethioate
CID 118123191

Frequently Asked Questions

What is the IUPAC name of S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate (CID 143969845) is S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCCOCCOP.
What is the InChIKey of S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate?
The InChIKey is GWSAIGNNWYXMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O3PS/c1-9(2,3)8(10)14-7-6-11-4-5-12-13/h4-7,13H2,1-3H3.
What are the key properties of S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate?
S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate has a molecular weight of 238.29 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 143969845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).