5-propylsulfanylpent-1-yne

C8H14S — CID 87245877

IUPAC5-propylsulfanylpent-1-yne
SMILESC#CCCCSCCC
InChIInChI=1S/C8H14S/c1-3-5-6-8-9-7-4-2/h1H,4-8H2,2H3
InChIKeyWNSQHESPZJUTDP-UHFFFAOYSA-N
MW142.27 g/mol
LogP2.54
Rot. Bonds5

About 5-propylsulfanylpent-1-yne

5-propylsulfanylpent-1-yne (PubChem CID 87245877) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is 5-propylsulfanylpent-1-yne.

Molecular Properties

Compound Name5-propylsulfanylpent-1-yne
PubChem CID87245877
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name5-propylsulfanylpent-1-yne
SMILESC#CCCCSCCC
InChIInChI=1S/C8H14S/c1-3-5-6-8-9-7-4-2/h1H,4-8H2,2H3
InChIKeyWNSQHESPZJUTDP-UHFFFAOYSA-N
XLogP2.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
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 5-propylsulfanylpent-1-yne 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 5-propylsulfanylpent-1-yne?
The IUPAC name of 5-propylsulfanylpent-1-yne (CID 87245877) is 5-propylsulfanylpent-1-yne.
What is the SMILES notation for 5-propylsulfanylpent-1-yne?
The canonical SMILES for 5-propylsulfanylpent-1-yne is C#CCCCSCCC.
What is the InChIKey of 5-propylsulfanylpent-1-yne?
The InChIKey is WNSQHESPZJUTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-3-5-6-8-9-7-4-2/h1H,4-8H2,2H3.
What are the key properties of 5-propylsulfanylpent-1-yne?
5-propylsulfanylpent-1-yne has a molecular weight of 142.27 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 5-propylsulfanylpent-1-yne is sourced from PubChem (CID 87245877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).