4-ethynyl-3,3-dimethylthiolane 1-oxide

C8H12OS — CID 89445769

IUPAC4-ethynyl-3,3-dimethylthiolane 1-oxide
SMILESC#CC1CS(=O)CC1(C)C
InChIInChI=1S/C8H12OS/c1-4-7-5-10(9)6-8(7,2)3/h1,7H,5-6H2,2-3H3
InChIKeyRXWAALBHWGLVOD-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.02
Rot. Bonds

About 4-ethynyl-3,3-dimethylthiolane 1-oxide

4-ethynyl-3,3-dimethylthiolane 1-oxide (PubChem CID 89445769) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 4-ethynyl-3,3-dimethylthiolane 1-oxide.

Molecular Properties

Compound Name4-ethynyl-3,3-dimethylthiolane 1-oxide
PubChem CID89445769
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name4-ethynyl-3,3-dimethylthiolane 1-oxide
SMILESC#CC1CS(=O)CC1(C)C
InChIInChI=1S/C8H12OS/c1-4-7-5-10(9)6-8(7,2)3/h1,7H,5-6H2,2-3H3
InChIKeyRXWAALBHWGLVOD-UHFFFAOYSA-N
XLogP1.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-5,5-dimethyloxathiane 2,2-dioxide
CID 89442055
4-ethynyl-4,5-dimethyloxathiane 2-oxide
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CID 58853073
(3aR,5R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxole 5-oxide
CID 71625240
5-ethyl-3,3-dimethyl-1,4-thiazinane 1-oxide
CID 66229943
5-ethynyl-2,4,4-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide
CID 89446360
3,3-dimethyl-5-(trifluoromethyl)-1,4-thiazinane 1-oxide
CID 66229940
3-ethynyl-2,3-dihydrothiophene 1-oxide
CID 88890039
4-ethynyl-3,5-dimethyldithiane 1-oxide
CID 89446335
N,3-dimethyl-1-oxothietan-3-amine
CID 162358806
4-ethynyl-1-hydroxy-2,2,6,6-tetramethylpiperidine
CID 154315687
6-ethynyl-5,5-dimethyl-1,3-oxazinan-2-one
CID 121207290

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-3,3-dimethylthiolane 1-oxide?
The IUPAC name of 4-ethynyl-3,3-dimethylthiolane 1-oxide (CID 89445769) is 4-ethynyl-3,3-dimethylthiolane 1-oxide.
What is the SMILES notation for 4-ethynyl-3,3-dimethylthiolane 1-oxide?
The canonical SMILES for 4-ethynyl-3,3-dimethylthiolane 1-oxide is C#CC1CS(=O)CC1(C)C.
What is the InChIKey of 4-ethynyl-3,3-dimethylthiolane 1-oxide?
The InChIKey is RXWAALBHWGLVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-4-7-5-10(9)6-8(7,2)3/h1,7H,5-6H2,2-3H3.
What are the key properties of 4-ethynyl-3,3-dimethylthiolane 1-oxide?
4-ethynyl-3,3-dimethylthiolane 1-oxide has a molecular weight of 156.25 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-3,3-dimethylthiolane 1-oxide is sourced from PubChem (CID 89445769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).