5-prop-2-enoxy-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide

C3H5O4PS2 — CID 87945515

IUPAC5-prop-2-enoxy-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide
SMILESC=CCOP1(=O)OSSO1
InChIInChI=1S/C3H5O4PS2/c1-2-3-5-8(4)6-9-10-7-8/h2H,1,3H2
InChIKeyIXSFSDPXSDXJQZ-UHFFFAOYSA-N
MW200.18 g/mol
LogP2.56
Rot. Bonds3

About 5-prop-2-enoxy-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide

5-prop-2-enoxy-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide (PubChem CID 87945515) has the molecular formula C3H5O4PS2 and a molecular weight of 200.18 g/mol. Its IUPAC name is 5-prop-2-enoxy-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide.

Molecular Properties

Compound Name5-prop-2-enoxy-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide
PubChem CID87945515
Molecular FormulaC3H5O4PS2
Molecular Weight200.18 g/mol
Exact Mass199.94
IUPAC Name5-prop-2-enoxy-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide
SMILESC=CCOP1(=O)OSSO1
InChIInChI=1S/C3H5O4PS2/c1-2-3-5-8(4)6-9-10-7-8/h2H,1,3H2
InChIKeyIXSFSDPXSDXJQZ-UHFFFAOYSA-N
XLogP2.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.18
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-prop-2-enoxy-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide?
The IUPAC name of 5-prop-2-enoxy-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide (CID 87945515) is 5-prop-2-enoxy-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide.
What is the SMILES notation for 5-prop-2-enoxy-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide?
The canonical SMILES for 5-prop-2-enoxy-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide is C=CCOP1(=O)OSSO1.
What is the InChIKey of 5-prop-2-enoxy-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide?
The InChIKey is IXSFSDPXSDXJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5O4PS2/c1-2-3-5-8(4)6-9-10-7-8/h2H,1,3H2.
What are the key properties of 5-prop-2-enoxy-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide?
5-prop-2-enoxy-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide has a molecular weight of 200.18 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enoxy-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide is sourced from PubChem (CID 87945515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).