4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide

C7H7OPS2 — CID 89446623

IUPAC4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide
SMILESC#CC1SP(C)(=O)SC1C#C
InChIInChI=1S/C7H7OPS2/c1-4-6-7(5-2)11-9(3,8)10-6/h1-2,6-7H,3H3
InChIKeyDRLFHKGFVIFRGX-UHFFFAOYSA-N
MW202.24 g/mol
LogP2.29
Rot. Bonds

About 4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide

4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide (PubChem CID 89446623) has the molecular formula C7H7OPS2 and a molecular weight of 202.24 g/mol. Its IUPAC name is 4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide.

Molecular Properties

Compound Name4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide
PubChem CID89446623
Molecular FormulaC7H7OPS2
Molecular Weight202.24 g/mol
Exact Mass201.97
IUPAC Name4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide
SMILESC#CC1SP(C)(=O)SC1C#C
InChIInChI=1S/C7H7OPS2/c1-4-6-7(5-2)11-9(3,8)10-6/h1-2,6-7H,3H3
InChIKeyDRLFHKGFVIFRGX-UHFFFAOYSA-N
XLogP2.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-2-methyl-1,3,2λ5-oxathiaphosphinane 2-oxide
CID 88889732
5-ethynyl-2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide
CID 89446360
5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide
CID 89445740
3-ethynyl-1-methyl-1λ5-phospholane 1-oxide
CID 89445711
6-ethynyl-2-methoxy-1,2λ5-thiaphosphinane 2-oxide
CID 89445887
3-ethynyl-1,5-dimethyl-2,3-dihydro-1λ5-phosphole 1-oxide
CID 88889870
3-ethyl-4-ethynyl-1-methyl-1λ5-phospholane 1-oxide
CID 88890156
4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 89445968
4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 2-oxide
CID 88890084
3,4-diethynyl-N,N-dimethyl-1-oxo-1λ5-phospholan-1-amine
CID 89446688
3-ethynyl-1-methyl-4-(trifluoromethyl)-1λ5-phospholane 1-oxide
CID 89442035
4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphospholane 2-oxide
CID 89445863

Frequently Asked Questions

What is the IUPAC name of 4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide?
The IUPAC name of 4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide (CID 89446623) is 4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide.
What is the SMILES notation for 4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide?
The canonical SMILES for 4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide is C#CC1SP(C)(=O)SC1C#C.
What is the InChIKey of 4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide?
The InChIKey is DRLFHKGFVIFRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7OPS2/c1-4-6-7(5-2)11-9(3,8)10-6/h1-2,6-7H,3H3.
What are the key properties of 4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide?
4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide has a molecular weight of 202.24 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide is sourced from PubChem (CID 89446623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).