3-dimethoxyphosphorylthiolane 1,1-dioxide

C6H13O5PS — CID 3733343

IUPAC3-dimethoxyphosphorylthiolane 1,1-dioxide
SMILESCOP(=O)(OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C6H13O5PS/c1-10-12(7,11-2)6-3-4-13(8,9)5-6/h6H,3-5H2,1-2H3
InChIKeyXWWHDDVKLLGNMI-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.66
Rot. Bonds3

About 3-dimethoxyphosphorylthiolane 1,1-dioxide

3-dimethoxyphosphorylthiolane 1,1-dioxide (PubChem CID 3733343) has the molecular formula C6H13O5PS and a molecular weight of 228.21 g/mol. Its IUPAC name is 3-dimethoxyphosphorylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-dimethoxyphosphorylthiolane 1,1-dioxide
PubChem CID3733343
Molecular FormulaC6H13O5PS
Molecular Weight228.21 g/mol
Exact Mass228.02
IUPAC Name3-dimethoxyphosphorylthiolane 1,1-dioxide
SMILESCOP(=O)(OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C6H13O5PS/c1-10-12(7,11-2)6-3-4-13(8,9)5-6/h6H,3-5H2,1-2H3
InChIKeyXWWHDDVKLLGNMI-UHFFFAOYSA-N
XLogP0.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bis(phenylperoxy)phosphorylthiolane 1,1-dioxide
CID 175695056
4-dimethoxyphosphoryloxathiolane 2,2-dioxide
CID 156632531
(3R)-N-[[[(3R)-1,1-dioxothiolan-3-yl]amino]-[[(3S)-1,1-dioxothiolan-3-yl]amino]phosphoryl]-1,1-dioxothiolan-3-amine
CID 98143335
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519
(3S)-1,1-dioxothiolan-3-ol
CID 98144245
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657
(1,1-dioxothiolan-3-yl) N-amino-N-dimethoxyphosphorylcarbamate
CID 167046451
3-(methoxymethyl)-5-methyl-1,4-thiazepane 1,1-dioxide
CID 107511171
(3R)-1,1-dioxothiolan-3-amine;hydrochloride
CID 67041261
1,1-dioxothiolan-3-amine;hydrochloride
CID 2795201
methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 7740869
[(3S)-1,1-dioxothiolan-3-yl]-(3-methoxypropyl)azanium
CID 7128966

Frequently Asked Questions

What is the IUPAC name of 3-dimethoxyphosphorylthiolane 1,1-dioxide?
The IUPAC name of 3-dimethoxyphosphorylthiolane 1,1-dioxide (CID 3733343) is 3-dimethoxyphosphorylthiolane 1,1-dioxide.
What is the SMILES notation for 3-dimethoxyphosphorylthiolane 1,1-dioxide?
The canonical SMILES for 3-dimethoxyphosphorylthiolane 1,1-dioxide is COP(=O)(OC)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-dimethoxyphosphorylthiolane 1,1-dioxide?
The InChIKey is XWWHDDVKLLGNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O5PS/c1-10-12(7,11-2)6-3-4-13(8,9)5-6/h6H,3-5H2,1-2H3.
What are the key properties of 3-dimethoxyphosphorylthiolane 1,1-dioxide?
3-dimethoxyphosphorylthiolane 1,1-dioxide has a molecular weight of 228.21 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethoxyphosphorylthiolane 1,1-dioxide is sourced from PubChem (CID 3733343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).