5,5-dimethyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide

C6H13O3PS — CID 23416373

IUPAC5,5-dimethyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCSP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C6H13O3PS/c1-6(2)4-8-10(7,11-3)9-5-6/h4-5H2,1-3H3
InChIKeyROMHQCFXQKWRKE-UHFFFAOYSA-N
MW196.21 g/mol
LogP2.53
Rot. Bonds1

About 5,5-dimethyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide

5,5-dimethyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 23416373) has the molecular formula C6H13O3PS and a molecular weight of 196.21 g/mol. Its IUPAC name is 5,5-dimethyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name5,5-dimethyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID23416373
Molecular FormulaC6H13O3PS
Molecular Weight196.21 g/mol
Exact Mass196.03
IUPAC Name5,5-dimethyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCSP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C6H13O3PS/c1-6(2)4-8-10(7,11-3)9-5-6/h4-5H2,1-3H3
InChIKeyROMHQCFXQKWRKE-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 52.53
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 5,5-dimethyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 5,5-dimethyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide (CID 23416373) is 5,5-dimethyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 5,5-dimethyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 5,5-dimethyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide is CSP1(=O)OCC(C)(C)CO1.
What is the InChIKey of 5,5-dimethyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is ROMHQCFXQKWRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O3PS/c1-6(2)4-8-10(7,11-3)9-5-6/h4-5H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide?
5,5-dimethyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 196.21 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-methylsulfanyl-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 23416373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).