2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide

C4H9O3PS — CID 146020033

IUPAC2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCSP1(=O)OCCCO1
InChIInChI=1S/C4H9O3PS/c1-9-8(5)6-3-2-4-7-8/h2-4H2,1H3
InChIKeyRALDDSYAGOPTHC-UHFFFAOYSA-N
MW168.15 g/mol
LogP1.89
Rot. Bonds1

About 2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide

2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 146020033) has the molecular formula C4H9O3PS and a molecular weight of 168.15 g/mol. Its IUPAC name is 2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID146020033
Molecular FormulaC4H9O3PS
Molecular Weight168.15 g/mol
Exact Mass168.00
IUPAC Name2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCSP1(=O)OCCCO1
InChIInChI=1S/C4H9O3PS/c1-9-8(5)6-3-2-4-7-8/h2-4H2,1H3
InChIKeyRALDDSYAGOPTHC-UHFFFAOYSA-N
XLogP1.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide (CID 146020033) is 2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide is CSP1(=O)OCCCO1.
What is the InChIKey of 2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is RALDDSYAGOPTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O3PS/c1-9-8(5)6-3-2-4-7-8/h2-4H2,1H3.
What are the key properties of 2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide?
2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 168.15 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 146020033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).