3-but-3-en-2-ylsulfanylbut-1-ene

C8H14S — CID 12696691

IUPAC3-but-3-en-2-ylsulfanylbut-1-ene
SMILESC=CC(C)SC(C)C=C
InChIInChI=1S/C8H14S/c1-5-7(3)9-8(4)6-2/h5-8H,1-2H2,3-4H3
InChIKeyKWASXKMRCQKZAF-UHFFFAOYSA-N
MW142.27 g/mol
LogP2.87
Rot. Bonds4

About 3-but-3-en-2-ylsulfanylbut-1-ene

3-but-3-en-2-ylsulfanylbut-1-ene (PubChem CID 12696691) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is 3-but-3-en-2-ylsulfanylbut-1-ene.

Molecular Properties

Compound Name3-but-3-en-2-ylsulfanylbut-1-ene
PubChem CID12696691
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name3-but-3-en-2-ylsulfanylbut-1-ene
SMILESC=CC(C)SC(C)C=C
InChIInChI=1S/C8H14S/c1-5-7(3)9-8(4)6-2/h5-8H,1-2H2,3-4H3
InChIKeyKWASXKMRCQKZAF-UHFFFAOYSA-N
XLogP2.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 52.87
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 3-but-3-en-2-ylsulfanylbut-1-ene?
The IUPAC name of 3-but-3-en-2-ylsulfanylbut-1-ene (CID 12696691) is 3-but-3-en-2-ylsulfanylbut-1-ene.
What is the SMILES notation for 3-but-3-en-2-ylsulfanylbut-1-ene?
The canonical SMILES for 3-but-3-en-2-ylsulfanylbut-1-ene is C=CC(C)SC(C)C=C.
What is the InChIKey of 3-but-3-en-2-ylsulfanylbut-1-ene?
The InChIKey is KWASXKMRCQKZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-5-7(3)9-8(4)6-2/h5-8H,1-2H2,3-4H3.
What are the key properties of 3-but-3-en-2-ylsulfanylbut-1-ene?
3-but-3-en-2-ylsulfanylbut-1-ene has a molecular weight of 142.27 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-en-2-ylsulfanylbut-1-ene is sourced from PubChem (CID 12696691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).