4-methoxy-5-[methoxy(methyl)phosphoryl]oxydithiane

C7H15O4PS2 — CID 147080085

IUPAC4-methoxy-5-[methoxy(methyl)phosphoryl]oxydithiane
SMILESCOC1CSSCC1OP(C)(=O)OC
InChIInChI=1S/C7H15O4PS2/c1-9-6-4-13-14-5-7(6)11-12(3,8)10-2/h6-7H,4-5H2,1-3H3
InChIKeyBGSREQGPAXQTPD-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.25
Rot. Bonds4

About 4-methoxy-5-[methoxy(methyl)phosphoryl]oxydithiane

4-methoxy-5-[methoxy(methyl)phosphoryl]oxydithiane (PubChem CID 147080085) has the molecular formula C7H15O4PS2 and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-methoxy-5-[methoxy(methyl)phosphoryl]oxydithiane.

Molecular Properties

Compound Name4-methoxy-5-[methoxy(methyl)phosphoryl]oxydithiane
PubChem CID147080085
Molecular FormulaC7H15O4PS2
Molecular Weight258.30 g/mol
Exact Mass258.01
IUPAC Name4-methoxy-5-[methoxy(methyl)phosphoryl]oxydithiane
SMILESCOC1CSSCC1OP(C)(=O)OC
InChIInChI=1S/C7H15O4PS2/c1-9-6-4-13-14-5-7(6)11-12(3,8)10-2/h6-7H,4-5H2,1-3H3
InChIKeyBGSREQGPAXQTPD-UHFFFAOYSA-N
XLogP2.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-[methoxy(methyl)phosphoryl]oxydithiane?
The IUPAC name of 4-methoxy-5-[methoxy(methyl)phosphoryl]oxydithiane (CID 147080085) is 4-methoxy-5-[methoxy(methyl)phosphoryl]oxydithiane.
What is the SMILES notation for 4-methoxy-5-[methoxy(methyl)phosphoryl]oxydithiane?
The canonical SMILES for 4-methoxy-5-[methoxy(methyl)phosphoryl]oxydithiane is COC1CSSCC1OP(C)(=O)OC.
What is the InChIKey of 4-methoxy-5-[methoxy(methyl)phosphoryl]oxydithiane?
The InChIKey is BGSREQGPAXQTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O4PS2/c1-9-6-4-13-14-5-7(6)11-12(3,8)10-2/h6-7H,4-5H2,1-3H3.
What are the key properties of 4-methoxy-5-[methoxy(methyl)phosphoryl]oxydithiane?
4-methoxy-5-[methoxy(methyl)phosphoryl]oxydithiane has a molecular weight of 258.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-[methoxy(methyl)phosphoryl]oxydithiane is sourced from PubChem (CID 147080085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).