4-ethynyl-2-hydroxy-2-sulfanylidene-1,2λ5-thiaphosphinane

C6H9OPS2 — CID 89442275

IUPAC4-ethynyl-2-hydroxy-2-sulfanylidene-1,2λ5-thiaphosphinane
SMILESC#CC1CCSP(O)(=S)C1
InChIInChI=1S/C6H9OPS2/c1-2-6-3-4-10-8(7,9)5-6/h1,6H,3-5H2,(H,7,9)
InChIKeyMFDFJAIGWGEFJA-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.67
Rot. Bonds

About 4-ethynyl-2-hydroxy-2-sulfanylidene-1,2λ5-thiaphosphinane

4-ethynyl-2-hydroxy-2-sulfanylidene-1,2λ5-thiaphosphinane (PubChem CID 89442275) has the molecular formula C6H9OPS2 and a molecular weight of 192.24 g/mol. Its IUPAC name is 4-ethynyl-2-hydroxy-2-sulfanylidene-1,2λ5-thiaphosphinane.

Molecular Properties

Compound Name4-ethynyl-2-hydroxy-2-sulfanylidene-1,2λ5-thiaphosphinane
PubChem CID89442275
Molecular FormulaC6H9OPS2
Molecular Weight192.24 g/mol
Exact Mass191.98
IUPAC Name4-ethynyl-2-hydroxy-2-sulfanylidene-1,2λ5-thiaphosphinane
SMILESC#CC1CCSP(O)(=S)C1
InChIInChI=1S/C6H9OPS2/c1-2-6-3-4-10-8(7,9)5-6/h1,6H,3-5H2,(H,7,9)
InChIKeyMFDFJAIGWGEFJA-UHFFFAOYSA-N
XLogP1.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methylsulfanyl-2-sulfanylidene-1,2lambda5-thiaphosphinane
CID 88889657
4-Ethynyl-2-methylsulfanyl-1,2lambda5-thiaphosphinane 2-oxide
CID 88889900
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
5-Ethynyl-2-methylsulfanyl-1,2lambda5-thiaphosphinane 2-oxide
CID 89441972
4-Ethynyl-2-hydroxythiaphosphinane
CID 89442001
4-Ethynyl-2-sulfanyl-2-sulfanylidene-1,2lambda5-thiaphosphinane
CID 89442281
5-Ethynyl-2,4-dimethyl-1,3,2lambda5-dithiaphosphinane 2-oxide
CID 89446222
5-Ethynyl-2-hydroxy-2-methyl-1,3,2-dithiaphosphinan-2-ium
CID 89703556
6-Ethynyl-2-hydroxy-2-sulfanylidene-1,2lambda5-thiaphosphinane
CID 89703591

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-hydroxy-2-sulfanylidene-1,2λ5-thiaphosphinane?
The IUPAC name of 4-ethynyl-2-hydroxy-2-sulfanylidene-1,2λ5-thiaphosphinane (CID 89442275) is 4-ethynyl-2-hydroxy-2-sulfanylidene-1,2λ5-thiaphosphinane.
What is the SMILES notation for 4-ethynyl-2-hydroxy-2-sulfanylidene-1,2λ5-thiaphosphinane?
The canonical SMILES for 4-ethynyl-2-hydroxy-2-sulfanylidene-1,2λ5-thiaphosphinane is C#CC1CCSP(O)(=S)C1.
What is the InChIKey of 4-ethynyl-2-hydroxy-2-sulfanylidene-1,2λ5-thiaphosphinane?
The InChIKey is MFDFJAIGWGEFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9OPS2/c1-2-6-3-4-10-8(7,9)5-6/h1,6H,3-5H2,(H,7,9).
What are the key properties of 4-ethynyl-2-hydroxy-2-sulfanylidene-1,2λ5-thiaphosphinane?
4-ethynyl-2-hydroxy-2-sulfanylidene-1,2λ5-thiaphosphinane has a molecular weight of 192.24 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-hydroxy-2-sulfanylidene-1,2λ5-thiaphosphinane is sourced from PubChem (CID 89442275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).