5-ethynyl-2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide

C8H13OPS2 — CID 89446360

IUPAC5-ethynyl-2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide
SMILESC#CC1CSP(C)(=O)SC1(C)C
InChIInChI=1S/C8H13OPS2/c1-5-7-6-11-10(4,9)12-8(7,2)3/h1,7H,6H2,2-4H3
InChIKeyDLPMHAPTFSLNBW-UHFFFAOYSA-N
MW220.30 g/mol
LogP3.32
Rot. Bonds

About 5-ethynyl-2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide

5-ethynyl-2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide (PubChem CID 89446360) has the molecular formula C8H13OPS2 and a molecular weight of 220.30 g/mol. Its IUPAC name is 5-ethynyl-2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide.

Molecular Properties

Compound Name5-ethynyl-2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide
PubChem CID89446360
Molecular FormulaC8H13OPS2
Molecular Weight220.30 g/mol
Exact Mass220.01
IUPAC Name5-ethynyl-2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide
SMILESC#CC1CSP(C)(=O)SC1(C)C
InChIInChI=1S/C8H13OPS2/c1-5-7-6-11-10(4,9)12-8(7,2)3/h1,7H,6H2,2-4H3
InChIKeyDLPMHAPTFSLNBW-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 53.32
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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Launch Full Analysis

Related Compounds

5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide
CID 89445740
2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide
CID 89441993
4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide
CID 89446623
4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphospholane 2-oxide
CID 89445863
4-ethynyl-3,3-dimethylthiolane 1-oxide
CID 89445769
(1S)-2-ethynyl-1-methylcyclobutan-1-amine
CID 58853073
5-ethynyl-3-methyl-2-methylsulfanyl-1,3,2λ5-thiazaphosphinane 2-oxide
CID 89446062
4-ethynyl-2-methyl-1,3,2λ5-oxathiaphosphinane 2-oxide
CID 88889732
4-ethynyl-5,5-dimethyloxathiane 2,2-dioxide
CID 89442055
3-ethynyl-1-methyl-1λ5-phospholane 1-oxide
CID 89445711
(2R)-2-ethynylthiirane
CID 173467872
3-ethyl-4-ethynyl-1-methyl-1λ5-phospholane 1-oxide
CID 88890156

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide?
The IUPAC name of 5-ethynyl-2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide (CID 89446360) is 5-ethynyl-2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide.
What is the SMILES notation for 5-ethynyl-2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide?
The canonical SMILES for 5-ethynyl-2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide is C#CC1CSP(C)(=O)SC1(C)C.
What is the InChIKey of 5-ethynyl-2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide?
The InChIKey is DLPMHAPTFSLNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13OPS2/c1-5-7-6-11-10(4,9)12-8(7,2)3/h1,7H,6H2,2-4H3.
What are the key properties of 5-ethynyl-2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide?
5-ethynyl-2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide has a molecular weight of 220.30 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide is sourced from PubChem (CID 89446360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).