2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;hydrate

C5H14NO4PS2 — CID 121304179

IUPAC2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;hydrate
SMILESCNC(=O)CSP(=S)(OC)OC.O
InChIInChI=1S/C5H12NO3PS2.H2O/c1-6-5(7)4-12-10(11,8-2)9-3;/h4H2,1-3H3,(H,6,7);1H2
InChIKeyHTNNDFGZNXEFIY-UHFFFAOYSA-N
MW247.28 g/mol
LogP0.16
Rot. Bonds5

About 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;hydrate

2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;hydrate (PubChem CID 121304179) has the molecular formula C5H14NO4PS2 and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;hydrate.

Molecular Properties

Compound Name2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;hydrate
PubChem CID121304179
Molecular FormulaC5H14NO4PS2
Molecular Weight247.28 g/mol
Exact Mass247.01
IUPAC Name2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;hydrate
SMILESCNC(=O)CSP(=S)(OC)OC.O
InChIInChI=1S/C5H12NO3PS2.H2O/c1-6-5(7)4-12-10(11,8-2)9-3;/h4H2,1-3H3,(H,6,7);1H2
InChIKeyHTNNDFGZNXEFIY-UHFFFAOYSA-N
XLogP0.16
TPSA79.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;hydrate?
The IUPAC name of 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;hydrate (CID 121304179) is 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;hydrate.
What is the SMILES notation for 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;hydrate?
The canonical SMILES for 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;hydrate is CNC(=O)CSP(=S)(OC)OC.O.
What is the InChIKey of 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;hydrate?
The InChIKey is HTNNDFGZNXEFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12NO3PS2.H2O/c1-6-5(7)4-12-10(11,8-2)9-3;/h4H2,1-3H3,(H,6,7);1H2.
What are the key properties of 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;hydrate?
2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;hydrate has a molecular weight of 247.28 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;hydrate is sourced from PubChem (CID 121304179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).