3-prop-2-ynylsulfanylprop-1-ene

C6H8S — CID 522912

IUPAC3-prop-2-ynylsulfanylprop-1-ene
SMILESC#CCSCC=C
InChIInChI=1S/C6H8S/c1-3-5-7-6-4-2/h1,4H,2,5-6H2
InChIKeyPDTBDBRANSKXPV-UHFFFAOYSA-N
MW112.20 g/mol
LogP1.54
Rot. Bonds3

About 3-prop-2-ynylsulfanylprop-1-ene

3-prop-2-ynylsulfanylprop-1-ene (PubChem CID 522912) has the molecular formula C6H8S and a molecular weight of 112.20 g/mol. Its IUPAC name is 3-prop-2-ynylsulfanylprop-1-ene.

Molecular Properties

Compound Name3-prop-2-ynylsulfanylprop-1-ene
PubChem CID522912
Molecular FormulaC6H8S
Molecular Weight112.20 g/mol
Exact Mass112.03
IUPAC Name3-prop-2-ynylsulfanylprop-1-ene
SMILESC#CCSCC=C
InChIInChI=1S/C6H8S/c1-3-5-7-6-4-2/h1,4H,2,5-6H2
InChIKeyPDTBDBRANSKXPV-UHFFFAOYSA-N
XLogP1.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.20
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-prop-2-ynylsulfanylprop-1-ene 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 3-prop-2-ynylsulfanylprop-1-ene?
The IUPAC name of 3-prop-2-ynylsulfanylprop-1-ene (CID 522912) is 3-prop-2-ynylsulfanylprop-1-ene.
What is the SMILES notation for 3-prop-2-ynylsulfanylprop-1-ene?
The canonical SMILES for 3-prop-2-ynylsulfanylprop-1-ene is C#CCSCC=C.
What is the InChIKey of 3-prop-2-ynylsulfanylprop-1-ene?
The InChIKey is PDTBDBRANSKXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8S/c1-3-5-7-6-4-2/h1,4H,2,5-6H2.
What are the key properties of 3-prop-2-ynylsulfanylprop-1-ene?
3-prop-2-ynylsulfanylprop-1-ene has a molecular weight of 112.20 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynylsulfanylprop-1-ene is sourced from PubChem (CID 522912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).