4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphosphinane 2-oxide

C7H11OPS2 — CID 88889900

IUPAC4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphosphinane 2-oxide
SMILESC#CC1CCSP(=O)(SC)C1
InChIInChI=1S/C7H11OPS2/c1-3-7-4-5-11-9(8,6-7)10-2/h1,7H,4-6H2,2H3
InChIKeyPBDPSPDVJDRQII-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.93
Rot. Bonds1

About 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphosphinane 2-oxide

4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphosphinane 2-oxide (PubChem CID 88889900) has the molecular formula C7H11OPS2 and a molecular weight of 206.27 g/mol. Its IUPAC name is 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphosphinane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphosphinane 2-oxide
PubChem CID88889900
Molecular FormulaC7H11OPS2
Molecular Weight206.27 g/mol
Exact Mass206.00
IUPAC Name4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphosphinane 2-oxide
SMILESC#CC1CCSP(=O)(SC)C1
InChIInChI=1S/C7H11OPS2/c1-3-7-4-5-11-9(8,6-7)10-2/h1,7H,4-6H2,2H3
InChIKeyPBDPSPDVJDRQII-UHFFFAOYSA-N
XLogP2.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.93
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

5-Ethynyl-2,4-dimethyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88889627
5-Ethynyl-2-methyl-2-sulfanylidene-1,2lambda5-thiaphosphinane
CID 88889643
5-Ethynyl-2-methylsulfanyl-2-sulfanylidene-1,2lambda5-thiaphosphinane
CID 88889657
4-Ethynyl-2-methyl-2-sulfanylidene-1,2lambda5-thiaphosphinane
CID 88889703
4-Ethynyl-2-methyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88889768
5-Ethynyl-2,5-dimethyl-1,3,2lambda5-dithiaphosphinane 2-oxide
CID 88889862
5-Ethynyl-2-methyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88889917
4-Ethynyl-2-methoxy-2-sulfanylidene-1,2lambda5-thiaphosphinane
CID 88889999
6-Ethynyl-2-methylsulfanyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88890003
4-Ethynyl-2-methylsulfanyl-2-sulfanylidene-1,2lambda5-thiaphosphinane
CID 88890006
5-Ethynylthiaphosphinan-2-ium 2-oxide
CID 89441581
5-Ethynyl-2-sulfanylidenethiaphosphinan-2-ium
CID 89441952

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphosphinane 2-oxide?
The IUPAC name of 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphosphinane 2-oxide (CID 88889900) is 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphosphinane 2-oxide.
What is the SMILES notation for 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphosphinane 2-oxide?
The canonical SMILES for 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphosphinane 2-oxide is C#CC1CCSP(=O)(SC)C1.
What is the InChIKey of 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphosphinane 2-oxide?
The InChIKey is PBDPSPDVJDRQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11OPS2/c1-3-7-4-5-11-9(8,6-7)10-2/h1,7H,4-6H2,2H3.
What are the key properties of 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphosphinane 2-oxide?
4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphosphinane 2-oxide has a molecular weight of 206.27 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphosphinane 2-oxide is sourced from PubChem (CID 88889900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).