1-(2-methylthiolan-2-yl)pent-4-yn-1-one

C10H14OS — CID 105100708

IUPAC1-(2-methylthiolan-2-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)C1(C)CCCS1
InChIInChI=1S/C10H14OS/c1-3-4-6-9(11)10(2)7-5-8-12-10/h1H,4-8H2,2H3
InChIKeyWTKAJGHUROCJCF-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.25
Rot. Bonds3

About 1-(2-methylthiolan-2-yl)pent-4-yn-1-one

1-(2-methylthiolan-2-yl)pent-4-yn-1-one (PubChem CID 105100708) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is 1-(2-methylthiolan-2-yl)pent-4-yn-1-one.

Molecular Properties

Compound Name1-(2-methylthiolan-2-yl)pent-4-yn-1-one
PubChem CID105100708
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name1-(2-methylthiolan-2-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)C1(C)CCCS1
InChIInChI=1S/C10H14OS/c1-3-4-6-9(11)10(2)7-5-8-12-10/h1H,4-8H2,2H3
InChIKeyWTKAJGHUROCJCF-UHFFFAOYSA-N
XLogP2.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-methylthiolan-2-yl)pent-4-yn-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylthiolan-2-yl)pent-4-yn-1-one?
The IUPAC name of 1-(2-methylthiolan-2-yl)pent-4-yn-1-one (CID 105100708) is 1-(2-methylthiolan-2-yl)pent-4-yn-1-one.
What is the SMILES notation for 1-(2-methylthiolan-2-yl)pent-4-yn-1-one?
The canonical SMILES for 1-(2-methylthiolan-2-yl)pent-4-yn-1-one is C#CCCC(=O)C1(C)CCCS1.
What is the InChIKey of 1-(2-methylthiolan-2-yl)pent-4-yn-1-one?
The InChIKey is WTKAJGHUROCJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS/c1-3-4-6-9(11)10(2)7-5-8-12-10/h1H,4-8H2,2H3.
What are the key properties of 1-(2-methylthiolan-2-yl)pent-4-yn-1-one?
1-(2-methylthiolan-2-yl)pent-4-yn-1-one has a molecular weight of 182.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylthiolan-2-yl)pent-4-yn-1-one is sourced from PubChem (CID 105100708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).