5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide

C5H7O2PS — CID 89445740

IUPAC5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide
SMILESC#CC1CSP(C)(=O)O1
InChIInChI=1S/C5H7O2PS/c1-3-5-4-9-8(2,6)7-5/h1,5H,4H2,2H3
InChIKeyDUFPCPPOULQWCU-UHFFFAOYSA-N
MW162.15 g/mol
LogP1.57
Rot. Bonds

About 5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide

5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide (PubChem CID 89445740) has the molecular formula C5H7O2PS and a molecular weight of 162.15 g/mol. Its IUPAC name is 5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide.

Molecular Properties

Compound Name5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide
PubChem CID89445740
Molecular FormulaC5H7O2PS
Molecular Weight162.15 g/mol
Exact Mass161.99
IUPAC Name5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide
SMILESC#CC1CSP(C)(=O)O1
InChIInChI=1S/C5H7O2PS/c1-3-5-4-9-8(2,6)7-5/h1,5H,4H2,2H3
InChIKeyDUFPCPPOULQWCU-UHFFFAOYSA-N
XLogP1.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 51.57
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-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine
CID 89445893
4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 89445968
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-methoxy-3-methyl-1,2λ5-oxaphospholane 2-oxide
CID 89445824
2-ethoxy-4-ethynyl-1,3,2λ5-dioxaphospholane 2-oxide
CID 88889497
4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide
CID 89446623
4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphospholane 2-oxide
CID 89445863
5-ethynyl-2-sulfanylideneoxadithiolane
CID 89445756
5-ethynyl-3-methyl-2-methylsulfanyl-1,3,2λ5-thiazaphosphinane 2-oxide
CID 89446062
3-ethynyl-1-methyl-1λ5-phospholane 1-oxide
CID 89445711
4-ethynyl-1,3,2-dioxathiolane
CID 137497852

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide?
The IUPAC name of 5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide (CID 89445740) is 5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide.
What is the SMILES notation for 5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide?
The canonical SMILES for 5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide is C#CC1CSP(C)(=O)O1.
What is the InChIKey of 5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide?
The InChIKey is DUFPCPPOULQWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7O2PS/c1-3-5-4-9-8(2,6)7-5/h1,5H,4H2,2H3.
What are the key properties of 5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide?
5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide has a molecular weight of 162.15 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide is sourced from PubChem (CID 89445740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).