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

C6H9O2PS — CID 88889732

IUPAC4-ethynyl-2-methyl-1,3,2λ5-oxathiaphosphinane 2-oxide
SMILESC#CC1CCOP(C)(=O)S1
InChIInChI=1S/C6H9O2PS/c1-3-6-4-5-8-9(2,7)10-6/h1,6H,4-5H2,2H3
InChIKeyFMEPLQKESZGPEN-UHFFFAOYSA-N
MW176.18 g/mol
LogP1.96
Rot. Bonds

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

4-ethynyl-2-methyl-1,3,2λ5-oxathiaphosphinane 2-oxide (PubChem CID 88889732) has the molecular formula C6H9O2PS and a molecular weight of 176.18 g/mol. Its IUPAC name is 4-ethynyl-2-methyl-1,3,2λ5-oxathiaphosphinane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-2-methyl-1,3,2λ5-oxathiaphosphinane 2-oxide
PubChem CID88889732
Molecular FormulaC6H9O2PS
Molecular Weight176.18 g/mol
Exact Mass176.01
IUPAC Name4-ethynyl-2-methyl-1,3,2λ5-oxathiaphosphinane 2-oxide
SMILESC#CC1CCOP(C)(=O)S1
InChIInChI=1S/C6H9O2PS/c1-3-6-4-5-8-9(2,7)10-6/h1,6H,4-5H2,2H3
InChIKeyFMEPLQKESZGPEN-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 51.96
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

4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane
CID 89445994
4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 89445968
6-ethynyl-2-methoxy-1,2λ5-thiaphosphinane 2-oxide
CID 89445887
5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide
CID 89445740
4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide
CID 89446623
4-ethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide
CID 89445921
3-ethynyl-1-methyl-1λ5-phospholane 1-oxide
CID 89445711
(2R)-2-ethynylthiirane
CID 173467872
2,7-dimethyl-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecane 2,7-dioxide
CID 118422686
4-ethynyl-N,N-dimethyl-2-sulfanylidene-1,2λ5-oxaphosphinan-2-amine
CID 89446008
(2R,4R)-2-bromo-4-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 23419061
[(2R,4S)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl] thiohypochlorite
CID 12654512

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methyl-1,3,2λ5-oxathiaphosphinane 2-oxide?
The IUPAC name of 4-ethynyl-2-methyl-1,3,2λ5-oxathiaphosphinane 2-oxide (CID 88889732) is 4-ethynyl-2-methyl-1,3,2λ5-oxathiaphosphinane 2-oxide.
What is the SMILES notation for 4-ethynyl-2-methyl-1,3,2λ5-oxathiaphosphinane 2-oxide?
The canonical SMILES for 4-ethynyl-2-methyl-1,3,2λ5-oxathiaphosphinane 2-oxide is C#CC1CCOP(C)(=O)S1.
What is the InChIKey of 4-ethynyl-2-methyl-1,3,2λ5-oxathiaphosphinane 2-oxide?
The InChIKey is FMEPLQKESZGPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O2PS/c1-3-6-4-5-8-9(2,7)10-6/h1,6H,4-5H2,2H3.
What are the key properties of 4-ethynyl-2-methyl-1,3,2λ5-oxathiaphosphinane 2-oxide?
4-ethynyl-2-methyl-1,3,2λ5-oxathiaphosphinane 2-oxide has a molecular weight of 176.18 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methyl-1,3,2λ5-oxathiaphosphinane 2-oxide is sourced from PubChem (CID 88889732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).