3-(3-methylsulfanylprop-2-ynoxy)but-1-ene

C8H12OS — CID 12965709

IUPAC3-(3-methylsulfanylprop-2-ynoxy)but-1-ene
SMILESC=CC(C)OCC#CSC
InChIInChI=1S/C8H12OS/c1-4-8(2)9-6-5-7-10-3/h4,8H,1,6H2,2-3H3
InChIKeyOVOCHSPYFKFCKT-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.90
Rot. Bonds3

About 3-(3-methylsulfanylprop-2-ynoxy)but-1-ene

3-(3-methylsulfanylprop-2-ynoxy)but-1-ene (PubChem CID 12965709) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 3-(3-methylsulfanylprop-2-ynoxy)but-1-ene.

Molecular Properties

Compound Name3-(3-methylsulfanylprop-2-ynoxy)but-1-ene
PubChem CID12965709
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name3-(3-methylsulfanylprop-2-ynoxy)but-1-ene
SMILESC=CC(C)OCC#CSC
InChIInChI=1S/C8H12OS/c1-4-8(2)9-6-5-7-10-3/h4,8H,1,6H2,2-3H3
InChIKeyOVOCHSPYFKFCKT-UHFFFAOYSA-N
XLogP1.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 142987486
CID 142987486
CID 11356081
CID 11356081
CID 85979100
CID 85979100
CID 101459031
CID 101459031
CID 142987481
CID 142987481
CID 142987487
CID 142987487

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylprop-2-ynoxy)but-1-ene?
The IUPAC name of 3-(3-methylsulfanylprop-2-ynoxy)but-1-ene (CID 12965709) is 3-(3-methylsulfanylprop-2-ynoxy)but-1-ene.
What is the SMILES notation for 3-(3-methylsulfanylprop-2-ynoxy)but-1-ene?
The canonical SMILES for 3-(3-methylsulfanylprop-2-ynoxy)but-1-ene is C=CC(C)OCC#CSC.
What is the InChIKey of 3-(3-methylsulfanylprop-2-ynoxy)but-1-ene?
The InChIKey is OVOCHSPYFKFCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-4-8(2)9-6-5-7-10-3/h4,8H,1,6H2,2-3H3.
What are the key properties of 3-(3-methylsulfanylprop-2-ynoxy)but-1-ene?
3-(3-methylsulfanylprop-2-ynoxy)but-1-ene has a molecular weight of 156.25 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylprop-2-ynoxy)but-1-ene is sourced from PubChem (CID 12965709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).