3-methylsulfinylbut-1-yne

C5H8OS — CID 89314148

IUPAC3-methylsulfinylbut-1-yne
SMILESC#CC(C)S(C)=O
InChIInChI=1S/C5H8OS/c1-4-5(2)7(3)6/h1,5H,2-3H3
InChIKeyUJZZSRLFMZDYNP-UHFFFAOYSA-N
MW116.18 g/mol
LogP0.39
Rot. Bonds1

About 3-methylsulfinylbut-1-yne

3-methylsulfinylbut-1-yne (PubChem CID 89314148) has the molecular formula C5H8OS and a molecular weight of 116.18 g/mol. Its IUPAC name is 3-methylsulfinylbut-1-yne.

Molecular Properties

Compound Name3-methylsulfinylbut-1-yne
PubChem CID89314148
Molecular FormulaC5H8OS
Molecular Weight116.18 g/mol
Exact Mass116.03
IUPAC Name3-methylsulfinylbut-1-yne
SMILESC#CC(C)S(C)=O
InChIInChI=1S/C5H8OS/c1-4-5(2)7(3)6/h1,5H,2-3H3
InChIKeyUJZZSRLFMZDYNP-UHFFFAOYSA-N
XLogP0.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.18
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinylbut-1-yne?
The IUPAC name of 3-methylsulfinylbut-1-yne (CID 89314148) is 3-methylsulfinylbut-1-yne.
What is the SMILES notation for 3-methylsulfinylbut-1-yne?
The canonical SMILES for 3-methylsulfinylbut-1-yne is C#CC(C)S(C)=O.
What is the InChIKey of 3-methylsulfinylbut-1-yne?
The InChIKey is UJZZSRLFMZDYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS/c1-4-5(2)7(3)6/h1,5H,2-3H3.
What are the key properties of 3-methylsulfinylbut-1-yne?
3-methylsulfinylbut-1-yne has a molecular weight of 116.18 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinylbut-1-yne is sourced from PubChem (CID 89314148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).