2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid

C13H28NO3PS — CID 15870030

IUPAC2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid
SMILESCC(C)N(C(C)C)P(O)OCCSC(=O)C(C)(C)C
InChIInChI=1S/C13H28NO3PS/c1-10(2)14(11(3)4)18(16)17-8-9-19-12(15)13(5,6)7/h10-11,16H,8-9H2,1-7H3
InChIKeyOBCUDWUZQOWFED-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.65
Rot. Bonds7

About 2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid

2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid (PubChem CID 15870030) has the molecular formula C13H28NO3PS and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid
PubChem CID15870030
Molecular FormulaC13H28NO3PS
Molecular Weight309.41 g/mol
Exact Mass309.15
IUPAC Name2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid
SMILESCC(C)N(C(C)C)P(O)OCCSC(=O)C(C)(C)C
InChIInChI=1S/C13H28NO3PS/c1-10(2)14(11(3)4)18(16)17-8-9-19-12(15)13(5,6)7/h10-11,16H,8-9H2,1-7H3
InChIKeyOBCUDWUZQOWFED-UHFFFAOYSA-N
XLogP3.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid?
The IUPAC name of 2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid (CID 15870030) is 2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid?
The canonical SMILES for 2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid is CC(C)N(C(C)C)P(O)OCCSC(=O)C(C)(C)C.
What is the InChIKey of 2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid?
The InChIKey is OBCUDWUZQOWFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO3PS/c1-10(2)14(11(3)4)18(16)17-8-9-19-12(15)13(5,6)7/h10-11,16H,8-9H2,1-7H3.
What are the key properties of 2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid?
2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid has a molecular weight of 309.41 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid is sourced from PubChem (CID 15870030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).