2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide

C6H13OPS2 — CID 89441993

IUPAC2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide
SMILESCC1(C)CCSP(C)(=O)S1
InChIInChI=1S/C6H13OPS2/c1-6(2)4-5-9-8(3,7)10-6/h4-5H2,1-3H3
InChIKeyOUGSVXSSDZVIPW-UHFFFAOYSA-N
MW196.28 g/mol
LogP3.46
Rot. Bonds

About 2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide

2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide (PubChem CID 89441993) has the molecular formula C6H13OPS2 and a molecular weight of 196.28 g/mol. Its IUPAC name is 2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide.

Molecular Properties

Compound Name2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide
PubChem CID89441993
Molecular FormulaC6H13OPS2
Molecular Weight196.28 g/mol
Exact Mass196.01
IUPAC Name2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide
SMILESCC1(C)CCSP(C)(=O)S1
InChIInChI=1S/C6H13OPS2/c1-6(2)4-5-9-8(3,7)10-6/h4-5H2,1-3H3
InChIKeyOUGSVXSSDZVIPW-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide?
The IUPAC name of 2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide (CID 89441993) is 2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide.
What is the SMILES notation for 2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide?
The canonical SMILES for 2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide is CC1(C)CCSP(C)(=O)S1.
What is the InChIKey of 2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide?
The InChIKey is OUGSVXSSDZVIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13OPS2/c1-6(2)4-5-9-8(3,7)10-6/h4-5H2,1-3H3.
What are the key properties of 2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide?
2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide has a molecular weight of 196.28 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide is sourced from PubChem (CID 89441993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).