3-methyl-4-methylsulfanylbut-1-yne

C6H10S — CID 87187720

IUPAC3-methyl-4-methylsulfanylbut-1-yne
SMILESC#CC(C)CSC
InChIInChI=1S/C6H10S/c1-4-6(2)5-7-3/h1,6H,5H2,2-3H3
InChIKeyIUAXRKJSKVTUEI-UHFFFAOYSA-N
MW114.21 g/mol
LogP1.62
Rot. Bonds2

About 3-methyl-4-methylsulfanylbut-1-yne

3-methyl-4-methylsulfanylbut-1-yne (PubChem CID 87187720) has the molecular formula C6H10S and a molecular weight of 114.21 g/mol. Its IUPAC name is 3-methyl-4-methylsulfanylbut-1-yne.

Molecular Properties

Compound Name3-methyl-4-methylsulfanylbut-1-yne
PubChem CID87187720
Molecular FormulaC6H10S
Molecular Weight114.21 g/mol
Exact Mass114.05
IUPAC Name3-methyl-4-methylsulfanylbut-1-yne
SMILESC#CC(C)CSC
InChIInChI=1S/C6H10S/c1-4-6(2)5-7-3/h1,6H,5H2,2-3H3
InChIKeyIUAXRKJSKVTUEI-UHFFFAOYSA-N
XLogP1.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.21
LogP ≤ 51.62
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-methyl-4-methylsulfanylbut-1-yne?
The IUPAC name of 3-methyl-4-methylsulfanylbut-1-yne (CID 87187720) is 3-methyl-4-methylsulfanylbut-1-yne.
What is the SMILES notation for 3-methyl-4-methylsulfanylbut-1-yne?
The canonical SMILES for 3-methyl-4-methylsulfanylbut-1-yne is C#CC(C)CSC.
What is the InChIKey of 3-methyl-4-methylsulfanylbut-1-yne?
The InChIKey is IUAXRKJSKVTUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S/c1-4-6(2)5-7-3/h1,6H,5H2,2-3H3.
What are the key properties of 3-methyl-4-methylsulfanylbut-1-yne?
3-methyl-4-methylsulfanylbut-1-yne has a molecular weight of 114.21 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylsulfanylbut-1-yne is sourced from PubChem (CID 87187720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).