methyl 3-(thiolan-2-yl)prop-2-ynoate

C8H10O2S — CID 117265620

IUPACmethyl 3-(thiolan-2-yl)prop-2-ynoate
SMILESCOC(=O)C#CC1CCCS1
InChIInChI=1S/C8H10O2S/c1-10-8(9)5-4-7-3-2-6-11-7/h7H,2-3,6H2,1H3
InChIKeyWYINMFDHOZGCNH-UHFFFAOYSA-N
MW170.23 g/mol
LogP1.06
Rot. Bonds

About methyl 3-(thiolan-2-yl)prop-2-ynoate

methyl 3-(thiolan-2-yl)prop-2-ynoate (PubChem CID 117265620) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is methyl 3-(thiolan-2-yl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(thiolan-2-yl)prop-2-ynoate
PubChem CID117265620
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Namemethyl 3-(thiolan-2-yl)prop-2-ynoate
SMILESCOC(=O)C#CC1CCCS1
InChIInChI=1S/C8H10O2S/c1-10-8(9)5-4-7-3-2-6-11-7/h7H,2-3,6H2,1H3
InChIKeyWYINMFDHOZGCNH-UHFFFAOYSA-N
XLogP1.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 3-(thiolan-2-yl)prop-2-ynoate 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

methyl 3-(2-methylcyclopropyl)prop-2-ynoate
CID 64534567
methyl (2R)-2-hydroxythiane-3-carboxylate
CID 91082425
methyl 1-(thiolan-2-yl)cyclopropane-1-carboxylate
CID 176838382
(2R)-thiolane-2-carbonitrile
CID 86312844
methyl 2-(thian-2-yl)acetate
CID 89356872
methyl 4-(oxolan-2-yl)but-2-ynoate
CID 65159346
methyl 3-(thiolan-2-ylmethyl)but-3-enoate
CID 117268636
methyl 3-methyl-2-[(2-methylthian-3-yl)amino]pentanoate
CID 79956844
lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate
CID 134975937
methyl 2-(thiolane-2-carbonyl)butanoate
CID 80638225
methyl 3-(4-cyclohexylphenyl)prop-2-ynoate
CID 176935243
methyl 3-(3,4-dihydro-2H-chromen-4-yl)prop-2-ynoate
CID 64534380

Frequently Asked Questions

What is the IUPAC name of methyl 3-(thiolan-2-yl)prop-2-ynoate?
The IUPAC name of methyl 3-(thiolan-2-yl)prop-2-ynoate (CID 117265620) is methyl 3-(thiolan-2-yl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(thiolan-2-yl)prop-2-ynoate?
The canonical SMILES for methyl 3-(thiolan-2-yl)prop-2-ynoate is COC(=O)C#CC1CCCS1.
What is the InChIKey of methyl 3-(thiolan-2-yl)prop-2-ynoate?
The InChIKey is WYINMFDHOZGCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S/c1-10-8(9)5-4-7-3-2-6-11-7/h7H,2-3,6H2,1H3.
What are the key properties of methyl 3-(thiolan-2-yl)prop-2-ynoate?
methyl 3-(thiolan-2-yl)prop-2-ynoate has a molecular weight of 170.23 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(thiolan-2-yl)prop-2-ynoate is sourced from PubChem (CID 117265620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).