3-(3-tert-butylsulfanylprop-2-ynoxy)but-1-ene

C11H18OS — CID 11356081

IUPAC3-(3-tert-butylsulfanylprop-2-ynoxy)but-1-ene
SMILESC=CC(C)OCC#CSC(C)(C)C
InChIInChI=1S/C11H18OS/c1-6-10(2)12-8-7-9-13-11(3,4)5/h6,10H,1,8H2,2-5H3
InChIKeyGXLLKCNTYUHVKO-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.07
Rot. Bonds3

About 3-(3-tert-butylsulfanylprop-2-ynoxy)but-1-ene

3-(3-tert-butylsulfanylprop-2-ynoxy)but-1-ene (PubChem CID 11356081) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-(3-tert-butylsulfanylprop-2-ynoxy)but-1-ene.

Molecular Properties

Compound Name3-(3-tert-butylsulfanylprop-2-ynoxy)but-1-ene
PubChem CID11356081
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name3-(3-tert-butylsulfanylprop-2-ynoxy)but-1-ene
SMILESC=CC(C)OCC#CSC(C)(C)C
InChIInChI=1S/C11H18OS/c1-6-10(2)12-8-7-9-13-11(3,4)5/h6,10H,1,8H2,2-5H3
InChIKeyGXLLKCNTYUHVKO-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylsulfanylprop-2-ynoxy)but-1-ene?
The IUPAC name of 3-(3-tert-butylsulfanylprop-2-ynoxy)but-1-ene (CID 11356081) is 3-(3-tert-butylsulfanylprop-2-ynoxy)but-1-ene.
What is the SMILES notation for 3-(3-tert-butylsulfanylprop-2-ynoxy)but-1-ene?
The canonical SMILES for 3-(3-tert-butylsulfanylprop-2-ynoxy)but-1-ene is C=CC(C)OCC#CSC(C)(C)C.
What is the InChIKey of 3-(3-tert-butylsulfanylprop-2-ynoxy)but-1-ene?
The InChIKey is GXLLKCNTYUHVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-6-10(2)12-8-7-9-13-11(3,4)5/h6,10H,1,8H2,2-5H3.
What are the key properties of 3-(3-tert-butylsulfanylprop-2-ynoxy)but-1-ene?
3-(3-tert-butylsulfanylprop-2-ynoxy)but-1-ene has a molecular weight of 198.33 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylsulfanylprop-2-ynoxy)but-1-ene is sourced from PubChem (CID 11356081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).