4-prop-1-en-2-ylthiane

C8H14S — CID 88988805

IUPAC4-prop-1-en-2-ylthiane
SMILESC=C(C)C1CCSCC1
InChIInChI=1S/C8H14S/c1-7(2)8-3-5-9-6-4-8/h8H,1,3-6H2,2H3
InChIKeyWSLKWUUUJATSLR-UHFFFAOYSA-N
MW142.27 g/mol
LogP2.71
Rot. Bonds1

About 4-prop-1-en-2-ylthiane

4-prop-1-en-2-ylthiane (PubChem CID 88988805) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is 4-prop-1-en-2-ylthiane.

Molecular Properties

Compound Name4-prop-1-en-2-ylthiane
PubChem CID88988805
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name4-prop-1-en-2-ylthiane
SMILESC=C(C)C1CCSCC1
InChIInChI=1S/C8H14S/c1-7(2)8-3-5-9-6-4-8/h8H,1,3-6H2,2H3
InChIKeyWSLKWUUUJATSLR-UHFFFAOYSA-N
XLogP2.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-1-en-2-ylthiane?
The IUPAC name of 4-prop-1-en-2-ylthiane (CID 88988805) is 4-prop-1-en-2-ylthiane.
What is the SMILES notation for 4-prop-1-en-2-ylthiane?
The canonical SMILES for 4-prop-1-en-2-ylthiane is C=C(C)C1CCSCC1.
What is the InChIKey of 4-prop-1-en-2-ylthiane?
The InChIKey is WSLKWUUUJATSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-7(2)8-3-5-9-6-4-8/h8H,1,3-6H2,2H3.
What are the key properties of 4-prop-1-en-2-ylthiane?
4-prop-1-en-2-ylthiane has a molecular weight of 142.27 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-1-en-2-ylthiane is sourced from PubChem (CID 88988805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).