4-ethynyl-2-methylsulfanyl-1,3,2λ5-oxathiaphosphinane 2-oxide

C6H9O2PS2 — CID 89446030

IUPAC4-ethynyl-2-methylsulfanyl-1,3,2λ5-oxathiaphosphinane 2-oxide
SMILESC#CC1CCOP(=O)(SC)S1
InChIInChI=1S/C6H9O2PS2/c1-3-6-4-5-8-9(7,10-2)11-6/h1,6H,4-5H2,2H3
InChIKeyLHNDKCWKBWCELA-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.61
Rot. Bonds1

About 4-ethynyl-2-methylsulfanyl-1,3,2λ5-oxathiaphosphinane 2-oxide

4-ethynyl-2-methylsulfanyl-1,3,2λ5-oxathiaphosphinane 2-oxide (PubChem CID 89446030) has the molecular formula C6H9O2PS2 and a molecular weight of 208.24 g/mol. Its IUPAC name is 4-ethynyl-2-methylsulfanyl-1,3,2λ5-oxathiaphosphinane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-2-methylsulfanyl-1,3,2λ5-oxathiaphosphinane 2-oxide
PubChem CID89446030
Molecular FormulaC6H9O2PS2
Molecular Weight208.24 g/mol
Exact Mass207.98
IUPAC Name4-ethynyl-2-methylsulfanyl-1,3,2λ5-oxathiaphosphinane 2-oxide
SMILESC#CC1CCOP(=O)(SC)S1
InChIInChI=1S/C6H9O2PS2/c1-3-6-4-5-8-9(7,10-2)11-6/h1,6H,4-5H2,2H3
InChIKeyLHNDKCWKBWCELA-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methylsulfanyl-1,3,2λ5-oxathiaphosphinane 2-oxide?
The IUPAC name of 4-ethynyl-2-methylsulfanyl-1,3,2λ5-oxathiaphosphinane 2-oxide (CID 89446030) is 4-ethynyl-2-methylsulfanyl-1,3,2λ5-oxathiaphosphinane 2-oxide.
What is the SMILES notation for 4-ethynyl-2-methylsulfanyl-1,3,2λ5-oxathiaphosphinane 2-oxide?
The canonical SMILES for 4-ethynyl-2-methylsulfanyl-1,3,2λ5-oxathiaphosphinane 2-oxide is C#CC1CCOP(=O)(SC)S1.
What is the InChIKey of 4-ethynyl-2-methylsulfanyl-1,3,2λ5-oxathiaphosphinane 2-oxide?
The InChIKey is LHNDKCWKBWCELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O2PS2/c1-3-6-4-5-8-9(7,10-2)11-6/h1,6H,4-5H2,2H3.
What are the key properties of 4-ethynyl-2-methylsulfanyl-1,3,2λ5-oxathiaphosphinane 2-oxide?
4-ethynyl-2-methylsulfanyl-1,3,2λ5-oxathiaphosphinane 2-oxide has a molecular weight of 208.24 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methylsulfanyl-1,3,2λ5-oxathiaphosphinane 2-oxide is sourced from PubChem (CID 89446030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).