3-ethynyl-4-(fluoromethyl)thiolane 1,1-dioxide

C7H9FO2S — CID 89449805

IUPAC3-ethynyl-4-(fluoromethyl)thiolane 1,1-dioxide
SMILESC#CC1CS(=O)(=O)CC1CF
InChIInChI=1S/C7H9FO2S/c1-2-6-4-11(9,10)5-7(6)3-8/h1,6-7H,3-5H2
InChIKeySZRAYEDAJZFKNP-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.25
Rot. Bonds1

About 3-ethynyl-4-(fluoromethyl)thiolane 1,1-dioxide

3-ethynyl-4-(fluoromethyl)thiolane 1,1-dioxide (PubChem CID 89449805) has the molecular formula C7H9FO2S and a molecular weight of 176.21 g/mol. Its IUPAC name is 3-ethynyl-4-(fluoromethyl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-ethynyl-4-(fluoromethyl)thiolane 1,1-dioxide
PubChem CID89449805
Molecular FormulaC7H9FO2S
Molecular Weight176.21 g/mol
Exact Mass176.03
IUPAC Name3-ethynyl-4-(fluoromethyl)thiolane 1,1-dioxide
SMILESC#CC1CS(=O)(=O)CC1CF
InChIInChI=1S/C7H9FO2S/c1-2-6-4-11(9,10)5-7(6)3-8/h1,6-7H,3-5H2
InChIKeySZRAYEDAJZFKNP-UHFFFAOYSA-N
XLogP0.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethynyl-4-(fluoromethyl)thiolane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-fluoroethyl)-1,1-dioxothiolan-3-yl]methanamine
CID 115020252
3-(2-fluoroethyl)-1,1-dioxothian-4-amine
CID 115020249
2-ethynylcyclopropan-1-amine
CID 131510180
4-ethynyl-5-methyldithiane 1,1-dioxide
CID 89446079
3λ6-thia-6-azabicyclo[3.1.1]heptane 3,3-dioxide;hydrochloride
CID 170907548
(3R,4R)-1,1-dioxo-4-(prop-2-ynylamino)thiolan-3-ol
CID 51889343
2-[4-(2-hydrazinyl-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 21178486
5-ethynyl-4-fluorooxathiolane 2,2-dioxide
CID 88889801
methyl 2-[(3S,4S)-4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 6555935
[3-ethynyl-2-[2-(methylamino)ethyl]cyclobutyl] formate
CID 143893391
3-ethyl-4-ethynylcyclopentan-1-one
CID 88890154
(3S,4S)-1,1-dioxothiolane-3,4-diol
CID 7059048

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-4-(fluoromethyl)thiolane 1,1-dioxide?
The IUPAC name of 3-ethynyl-4-(fluoromethyl)thiolane 1,1-dioxide (CID 89449805) is 3-ethynyl-4-(fluoromethyl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-ethynyl-4-(fluoromethyl)thiolane 1,1-dioxide?
The canonical SMILES for 3-ethynyl-4-(fluoromethyl)thiolane 1,1-dioxide is C#CC1CS(=O)(=O)CC1CF.
What is the InChIKey of 3-ethynyl-4-(fluoromethyl)thiolane 1,1-dioxide?
The InChIKey is SZRAYEDAJZFKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FO2S/c1-2-6-4-11(9,10)5-7(6)3-8/h1,6-7H,3-5H2.
What are the key properties of 3-ethynyl-4-(fluoromethyl)thiolane 1,1-dioxide?
3-ethynyl-4-(fluoromethyl)thiolane 1,1-dioxide has a molecular weight of 176.21 g/mol, XLogP of 0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-4-(fluoromethyl)thiolane 1,1-dioxide is sourced from PubChem (CID 89449805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).