pent-4-ynylsulfanylmethylcyclopropane

C9H14S — CID 130645093

IUPACpent-4-ynylsulfanylmethylcyclopropane
SMILESC#CCCCSCC1CC1
InChIInChI=1S/C9H14S/c1-2-3-4-7-10-8-9-5-6-9/h1,9H,3-8H2
InChIKeyHMCXQXRHMNYTEA-UHFFFAOYSA-N
MW154.28 g/mol
LogP2.54
Rot. Bonds5

About pent-4-ynylsulfanylmethylcyclopropane

pent-4-ynylsulfanylmethylcyclopropane (PubChem CID 130645093) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is pent-4-ynylsulfanylmethylcyclopropane.

Molecular Properties

Compound Namepent-4-ynylsulfanylmethylcyclopropane
PubChem CID130645093
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Namepent-4-ynylsulfanylmethylcyclopropane
SMILESC#CCCCSCC1CC1
InChIInChI=1S/C9H14S/c1-2-3-4-7-10-8-9-5-6-9/h1,9H,3-8H2
InChIKeyHMCXQXRHMNYTEA-UHFFFAOYSA-N
XLogP2.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze pent-4-ynylsulfanylmethylcyclopropane 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 pent-4-ynylsulfanylmethylcyclopropane?
The IUPAC name of pent-4-ynylsulfanylmethylcyclopropane (CID 130645093) is pent-4-ynylsulfanylmethylcyclopropane.
What is the SMILES notation for pent-4-ynylsulfanylmethylcyclopropane?
The canonical SMILES for pent-4-ynylsulfanylmethylcyclopropane is C#CCCCSCC1CC1.
What is the InChIKey of pent-4-ynylsulfanylmethylcyclopropane?
The InChIKey is HMCXQXRHMNYTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-2-3-4-7-10-8-9-5-6-9/h1,9H,3-8H2.
What are the key properties of pent-4-ynylsulfanylmethylcyclopropane?
pent-4-ynylsulfanylmethylcyclopropane has a molecular weight of 154.28 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-ynylsulfanylmethylcyclopropane is sourced from PubChem (CID 130645093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).