4-(1,1-dioxothian-3-yl)but-2-yn-1-ol

C9H14O3S — CID 117265411

IUPAC4-(1,1-dioxothian-3-yl)but-2-yn-1-ol
SMILESO=S1(=O)CCCC(CC#CCO)C1
InChIInChI=1S/C9H14O3S/c10-6-2-1-4-9-5-3-7-13(11,12)8-9/h9-10H,3-8H2
InChIKeyISAHHYBXQGECLF-UHFFFAOYSA-N
MW202.27 g/mol
LogP0.20
Rot. Bonds1

About 4-(1,1-dioxothian-3-yl)but-2-yn-1-ol

4-(1,1-dioxothian-3-yl)but-2-yn-1-ol (PubChem CID 117265411) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is 4-(1,1-dioxothian-3-yl)but-2-yn-1-ol.

Molecular Properties

Compound Name4-(1,1-dioxothian-3-yl)but-2-yn-1-ol
PubChem CID117265411
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name4-(1,1-dioxothian-3-yl)but-2-yn-1-ol
SMILESO=S1(=O)CCCC(CC#CCO)C1
InChIInChI=1S/C9H14O3S/c10-6-2-1-4-9-5-3-7-13(11,12)8-9/h9-10H,3-8H2
InChIKeyISAHHYBXQGECLF-UHFFFAOYSA-N
XLogP0.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(1,1-dioxothian-3-yl)but-2-yn-1-ol?
The IUPAC name of 4-(1,1-dioxothian-3-yl)but-2-yn-1-ol (CID 117265411) is 4-(1,1-dioxothian-3-yl)but-2-yn-1-ol.
What is the SMILES notation for 4-(1,1-dioxothian-3-yl)but-2-yn-1-ol?
The canonical SMILES for 4-(1,1-dioxothian-3-yl)but-2-yn-1-ol is O=S1(=O)CCCC(CC#CCO)C1.
What is the InChIKey of 4-(1,1-dioxothian-3-yl)but-2-yn-1-ol?
The InChIKey is ISAHHYBXQGECLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c10-6-2-1-4-9-5-3-7-13(11,12)8-9/h9-10H,3-8H2.
What are the key properties of 4-(1,1-dioxothian-3-yl)but-2-yn-1-ol?
4-(1,1-dioxothian-3-yl)but-2-yn-1-ol has a molecular weight of 202.27 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothian-3-yl)but-2-yn-1-ol is sourced from PubChem (CID 117265411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).