4-ethynyl-2-methoxy-2-methylidene-5H-1,2λ5-thiaphosphole

C7H9OPS — CID 126487647

IUPAC4-ethynyl-2-methoxy-2-methylidene-5H-1,2λ5-thiaphosphole
SMILESC#CC1=CP(=C)(OC)SC1
InChIInChI=1S/C7H9OPS/c1-4-7-5-9(3,8-2)10-6-7/h1,5H,3,6H2,2H3
InChIKeyPOVZFDSSPRSRGK-UHFFFAOYSA-N
MW172.19 g/mol
LogP2.18
Rot. Bonds1

About 4-ethynyl-2-methoxy-2-methylidene-5H-1,2λ5-thiaphosphole

4-ethynyl-2-methoxy-2-methylidene-5H-1,2λ5-thiaphosphole (PubChem CID 126487647) has the molecular formula C7H9OPS and a molecular weight of 172.19 g/mol. Its IUPAC name is 4-ethynyl-2-methoxy-2-methylidene-5H-1,2λ5-thiaphosphole.

Molecular Properties

Compound Name4-ethynyl-2-methoxy-2-methylidene-5H-1,2λ5-thiaphosphole
PubChem CID126487647
Molecular FormulaC7H9OPS
Molecular Weight172.19 g/mol
Exact Mass172.01
IUPAC Name4-ethynyl-2-methoxy-2-methylidene-5H-1,2λ5-thiaphosphole
SMILESC#CC1=CP(=C)(OC)SC1
InChIInChI=1S/C7H9OPS/c1-4-7-5-9(3,8-2)10-6-7/h1,5H,3,6H2,2H3
InChIKeyPOVZFDSSPRSRGK-UHFFFAOYSA-N
XLogP2.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 52.18
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methoxy-2-methylidene-5H-1,2λ5-thiaphosphole?
The IUPAC name of 4-ethynyl-2-methoxy-2-methylidene-5H-1,2λ5-thiaphosphole (CID 126487647) is 4-ethynyl-2-methoxy-2-methylidene-5H-1,2λ5-thiaphosphole.
What is the SMILES notation for 4-ethynyl-2-methoxy-2-methylidene-5H-1,2λ5-thiaphosphole?
The canonical SMILES for 4-ethynyl-2-methoxy-2-methylidene-5H-1,2λ5-thiaphosphole is C#CC1=CP(=C)(OC)SC1.
What is the InChIKey of 4-ethynyl-2-methoxy-2-methylidene-5H-1,2λ5-thiaphosphole?
The InChIKey is POVZFDSSPRSRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9OPS/c1-4-7-5-9(3,8-2)10-6-7/h1,5H,3,6H2,2H3.
What are the key properties of 4-ethynyl-2-methoxy-2-methylidene-5H-1,2λ5-thiaphosphole?
4-ethynyl-2-methoxy-2-methylidene-5H-1,2λ5-thiaphosphole has a molecular weight of 172.19 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methoxy-2-methylidene-5H-1,2λ5-thiaphosphole is sourced from PubChem (CID 126487647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).