S-methyl N-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N-methylcarbamothioate

C8H16NO4PS — CID 130456089

IUPACS-methyl N-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N-methylcarbamothioate
SMILESCSC(=O)N(C)P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C8H16NO4PS/c1-8(2)5-12-14(11,13-6-8)9(3)7(10)15-4/h5-6H2,1-4H3
InChIKeyRVFVNKFUQLCZDC-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.58
Rot. Bonds1

About S-methyl N-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N-methylcarbamothioate

S-methyl N-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N-methylcarbamothioate (PubChem CID 130456089) has the molecular formula C8H16NO4PS and a molecular weight of 253.26 g/mol. Its IUPAC name is S-methyl N-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N-methylcarbamothioate.

Molecular Properties

Compound NameS-methyl N-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N-methylcarbamothioate
PubChem CID130456089
Molecular FormulaC8H16NO4PS
Molecular Weight253.26 g/mol
Exact Mass253.05
IUPAC NameS-methyl N-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N-methylcarbamothioate
SMILESCSC(=O)N(C)P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C8H16NO4PS/c1-8(2)5-12-14(11,13-6-8)9(3)7(10)15-4/h5-6H2,1-4H3
InChIKeyRVFVNKFUQLCZDC-UHFFFAOYSA-N
XLogP2.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 S-methyl N-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N-methylcarbamothioate?
The IUPAC name of S-methyl N-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N-methylcarbamothioate (CID 130456089) is S-methyl N-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N-methylcarbamothioate.
What is the SMILES notation for S-methyl N-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N-methylcarbamothioate?
The canonical SMILES for S-methyl N-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N-methylcarbamothioate is CSC(=O)N(C)P1(=O)OCC(C)(C)CO1.
What is the InChIKey of S-methyl N-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N-methylcarbamothioate?
The InChIKey is RVFVNKFUQLCZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO4PS/c1-8(2)5-12-14(11,13-6-8)9(3)7(10)15-4/h5-6H2,1-4H3.
What are the key properties of S-methyl N-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N-methylcarbamothioate?
S-methyl N-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N-methylcarbamothioate has a molecular weight of 253.26 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N-methylcarbamothioate is sourced from PubChem (CID 130456089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).