2-(3-methylsulfanylpropoxy)-1,3,2λ5-dioxaphospholane 2-oxide

C6H13O4PS — CID 169097412

IUPAC2-(3-methylsulfanylpropoxy)-1,3,2λ5-dioxaphospholane 2-oxide
SMILESCSCCCOP1(=O)OCCO1
InChIInChI=1S/C6H13O4PS/c1-12-6-2-3-8-11(7)9-4-5-10-11/h2-6H2,1H3
InChIKeyNZEKHBNMKKVJRR-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.91
Rot. Bonds5

About 2-(3-methylsulfanylpropoxy)-1,3,2λ5-dioxaphospholane 2-oxide

2-(3-methylsulfanylpropoxy)-1,3,2λ5-dioxaphospholane 2-oxide (PubChem CID 169097412) has the molecular formula C6H13O4PS and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropoxy)-1,3,2λ5-dioxaphospholane 2-oxide.

Molecular Properties

Compound Name2-(3-methylsulfanylpropoxy)-1,3,2λ5-dioxaphospholane 2-oxide
PubChem CID169097412
Molecular FormulaC6H13O4PS
Molecular Weight212.21 g/mol
Exact Mass212.03
IUPAC Name2-(3-methylsulfanylpropoxy)-1,3,2λ5-dioxaphospholane 2-oxide
SMILESCSCCCOP1(=O)OCCO1
InChIInChI=1S/C6H13O4PS/c1-12-6-2-3-8-11(7)9-4-5-10-11/h2-6H2,1H3
InChIKeyNZEKHBNMKKVJRR-UHFFFAOYSA-N
XLogP1.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropoxy)-1,3,2λ5-dioxaphospholane 2-oxide?
The IUPAC name of 2-(3-methylsulfanylpropoxy)-1,3,2λ5-dioxaphospholane 2-oxide (CID 169097412) is 2-(3-methylsulfanylpropoxy)-1,3,2λ5-dioxaphospholane 2-oxide.
What is the SMILES notation for 2-(3-methylsulfanylpropoxy)-1,3,2λ5-dioxaphospholane 2-oxide?
The canonical SMILES for 2-(3-methylsulfanylpropoxy)-1,3,2λ5-dioxaphospholane 2-oxide is CSCCCOP1(=O)OCCO1.
What is the InChIKey of 2-(3-methylsulfanylpropoxy)-1,3,2λ5-dioxaphospholane 2-oxide?
The InChIKey is NZEKHBNMKKVJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O4PS/c1-12-6-2-3-8-11(7)9-4-5-10-11/h2-6H2,1H3.
What are the key properties of 2-(3-methylsulfanylpropoxy)-1,3,2λ5-dioxaphospholane 2-oxide?
2-(3-methylsulfanylpropoxy)-1,3,2λ5-dioxaphospholane 2-oxide has a molecular weight of 212.21 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropoxy)-1,3,2λ5-dioxaphospholane 2-oxide is sourced from PubChem (CID 169097412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).