2-prop-2-ynylthian-4-one

C8H10OS — CID 20569324

IUPAC2-prop-2-ynylthian-4-one
SMILESC#CCC1CC(=O)CCS1
InChIInChI=1S/C8H10OS/c1-2-3-8-6-7(9)4-5-10-8/h1,8H,3-6H2
InChIKeyHDGVYTYITAHVRG-UHFFFAOYSA-N
MW154.23 g/mol
LogP1.47
Rot. Bonds1

About 2-prop-2-ynylthian-4-one

2-prop-2-ynylthian-4-one (PubChem CID 20569324) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is 2-prop-2-ynylthian-4-one.

Molecular Properties

Compound Name2-prop-2-ynylthian-4-one
PubChem CID20569324
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Name2-prop-2-ynylthian-4-one
SMILESC#CCC1CC(=O)CCS1
InChIInChI=1S/C8H10OS/c1-2-3-8-6-7(9)4-5-10-8/h1,8H,3-6H2
InChIKeyHDGVYTYITAHVRG-UHFFFAOYSA-N
XLogP1.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-prop-2-ynylthian-4-one?
The IUPAC name of 2-prop-2-ynylthian-4-one (CID 20569324) is 2-prop-2-ynylthian-4-one.
What is the SMILES notation for 2-prop-2-ynylthian-4-one?
The canonical SMILES for 2-prop-2-ynylthian-4-one is C#CCC1CC(=O)CCS1.
What is the InChIKey of 2-prop-2-ynylthian-4-one?
The InChIKey is HDGVYTYITAHVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS/c1-2-3-8-6-7(9)4-5-10-8/h1,8H,3-6H2.
What are the key properties of 2-prop-2-ynylthian-4-one?
2-prop-2-ynylthian-4-one has a molecular weight of 154.23 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylthian-4-one is sourced from PubChem (CID 20569324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).