prop-2-ynyl 4-hydroxythiane-4-carboxylate

C9H12O3S — CID 130708807

IUPACprop-2-ynyl 4-hydroxythiane-4-carboxylate
SMILESC#CCOC(=O)C1(O)CCSCC1
InChIInChI=1S/C9H12O3S/c1-2-5-12-8(10)9(11)3-6-13-7-4-9/h1,11H,3-7H2
InChIKeyVGZIAAVZBQDPOR-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.42
Rot. Bonds2

About prop-2-ynyl 4-hydroxythiane-4-carboxylate

prop-2-ynyl 4-hydroxythiane-4-carboxylate (PubChem CID 130708807) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is prop-2-ynyl 4-hydroxythiane-4-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 4-hydroxythiane-4-carboxylate
PubChem CID130708807
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Nameprop-2-ynyl 4-hydroxythiane-4-carboxylate
SMILESC#CCOC(=O)C1(O)CCSCC1
InChIInChI=1S/C9H12O3S/c1-2-5-12-8(10)9(11)3-6-13-7-4-9/h1,11H,3-7H2
InChIKeyVGZIAAVZBQDPOR-UHFFFAOYSA-N
XLogP0.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-hydroxythiane-4-carboxylate?
The IUPAC name of prop-2-ynyl 4-hydroxythiane-4-carboxylate (CID 130708807) is prop-2-ynyl 4-hydroxythiane-4-carboxylate.
What is the SMILES notation for prop-2-ynyl 4-hydroxythiane-4-carboxylate?
The canonical SMILES for prop-2-ynyl 4-hydroxythiane-4-carboxylate is C#CCOC(=O)C1(O)CCSCC1.
What is the InChIKey of prop-2-ynyl 4-hydroxythiane-4-carboxylate?
The InChIKey is VGZIAAVZBQDPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-2-5-12-8(10)9(11)3-6-13-7-4-9/h1,11H,3-7H2.
What are the key properties of prop-2-ynyl 4-hydroxythiane-4-carboxylate?
prop-2-ynyl 4-hydroxythiane-4-carboxylate has a molecular weight of 200.26 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-hydroxythiane-4-carboxylate is sourced from PubChem (CID 130708807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).