4-ethylsulfanylbut-1-yne

C6H10S — CID 13347620

IUPAC4-ethylsulfanylbut-1-yne
SMILESC#CCCSCC
InChIInChI=1S/C6H10S/c1-3-5-6-7-4-2/h1H,4-6H2,2H3
InChIKeyFGHVAHPYAFIQFO-UHFFFAOYSA-N
MW114.21 g/mol
LogP1.76
Rot. Bonds3

About 4-ethylsulfanylbut-1-yne

4-ethylsulfanylbut-1-yne (PubChem CID 13347620) has the molecular formula C6H10S and a molecular weight of 114.21 g/mol. Its IUPAC name is 4-ethylsulfanylbut-1-yne.

Molecular Properties

Compound Name4-ethylsulfanylbut-1-yne
PubChem CID13347620
Molecular FormulaC6H10S
Molecular Weight114.21 g/mol
Exact Mass114.05
IUPAC Name4-ethylsulfanylbut-1-yne
SMILESC#CCCSCC
InChIInChI=1S/C6H10S/c1-3-5-6-7-4-2/h1H,4-6H2,2H3
InChIKeyFGHVAHPYAFIQFO-UHFFFAOYSA-N
XLogP1.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanylbut-1-yne?
The IUPAC name of 4-ethylsulfanylbut-1-yne (CID 13347620) is 4-ethylsulfanylbut-1-yne.
What is the SMILES notation for 4-ethylsulfanylbut-1-yne?
The canonical SMILES for 4-ethylsulfanylbut-1-yne is C#CCCSCC.
What is the InChIKey of 4-ethylsulfanylbut-1-yne?
The InChIKey is FGHVAHPYAFIQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S/c1-3-5-6-7-4-2/h1H,4-6H2,2H3.
What are the key properties of 4-ethylsulfanylbut-1-yne?
4-ethylsulfanylbut-1-yne has a molecular weight of 114.21 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanylbut-1-yne is sourced from PubChem (CID 13347620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).