1-ethynylsulfanylbutane

C6H10S — CID 11126223

IUPAC1-ethynylsulfanylbutane
SMILESC#CSCCCC
InChIInChI=1S/C6H10S/c1-3-5-6-7-4-2/h2H,3,5-6H2,1H3
InChIKeyXGAIWLQDWBVMOE-UHFFFAOYSA-N
MW114.21 g/mol
LogP2.11
Rot. Bonds3

About 1-ethynylsulfanylbutane

1-ethynylsulfanylbutane (PubChem CID 11126223) has the molecular formula C6H10S and a molecular weight of 114.21 g/mol. Its IUPAC name is 1-ethynylsulfanylbutane.

Molecular Properties

Compound Name1-ethynylsulfanylbutane
PubChem CID11126223
Molecular FormulaC6H10S
Molecular Weight114.21 g/mol
Exact Mass114.05
IUPAC Name1-ethynylsulfanylbutane
SMILESC#CSCCCC
InChIInChI=1S/C6H10S/c1-3-5-6-7-4-2/h2H,3,5-6H2,1H3
InChIKeyXGAIWLQDWBVMOE-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
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 1-ethynylsulfanylbutane?
The IUPAC name of 1-ethynylsulfanylbutane (CID 11126223) is 1-ethynylsulfanylbutane.
What is the SMILES notation for 1-ethynylsulfanylbutane?
The canonical SMILES for 1-ethynylsulfanylbutane is C#CSCCCC.
What is the InChIKey of 1-ethynylsulfanylbutane?
The InChIKey is XGAIWLQDWBVMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S/c1-3-5-6-7-4-2/h2H,3,5-6H2,1H3.
What are the key properties of 1-ethynylsulfanylbutane?
1-ethynylsulfanylbutane has a molecular weight of 114.21 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynylsulfanylbutane is sourced from PubChem (CID 11126223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).