1-ethylsulfanylhex-3-yne

C8H14S — CID 134972405

IUPAC1-ethylsulfanylhex-3-yne
SMILESCCC#CCCSCC
InChIInChI=1S/C8H14S/c1-3-5-6-7-8-9-4-2/h3-4,7-8H2,1-2H3
InChIKeyXBNXFBLRNXXBHG-UHFFFAOYSA-N
MW142.27 g/mol
LogP2.54
Rot. Bonds3

About 1-ethylsulfanylhex-3-yne

1-ethylsulfanylhex-3-yne (PubChem CID 134972405) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is 1-ethylsulfanylhex-3-yne.

Molecular Properties

Compound Name1-ethylsulfanylhex-3-yne
PubChem CID134972405
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name1-ethylsulfanylhex-3-yne
SMILESCCC#CCCSCC
InChIInChI=1S/C8H14S/c1-3-5-6-7-8-9-4-2/h3-4,7-8H2,1-2H3
InChIKeyXBNXFBLRNXXBHG-UHFFFAOYSA-N
XLogP2.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 52.54
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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Related Compounds

carbon monoxide;cobalt;9-ethylsulfanylnon-1-en-6-yne
CID 11048940
ethane;3-ethylsulfanylpropanenitrile
CID 142187539
1-ethylsulfanyl-2-[2-[2-(2-ethylsulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethane
CID 121008102
6-ethylsulfanylhex-2-yne
CID 91281812
1-fluorohex-3-yne
CID 54352510
ethylsulfanylethane;palladium;dichloride
CID 101326267
octa-1,5-diyne
CID 522621
methane;bis(oct-3-yne)
CID 159540057
ethylsulfanylethane;1-ethylsulfanylpropane
CID 91509545
non-1-en-6-yne
CID 56979748
N-(2-ethylsulfanylethyl)pent-3-yn-1-amine
CID 116643789
hexacos-3-yne
CID 22223851

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanylhex-3-yne?
The IUPAC name of 1-ethylsulfanylhex-3-yne (CID 134972405) is 1-ethylsulfanylhex-3-yne.
What is the SMILES notation for 1-ethylsulfanylhex-3-yne?
The canonical SMILES for 1-ethylsulfanylhex-3-yne is CCC#CCCSCC.
What is the InChIKey of 1-ethylsulfanylhex-3-yne?
The InChIKey is XBNXFBLRNXXBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-3-5-6-7-8-9-4-2/h3-4,7-8H2,1-2H3.
What are the key properties of 1-ethylsulfanylhex-3-yne?
1-ethylsulfanylhex-3-yne has a molecular weight of 142.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanylhex-3-yne is sourced from PubChem (CID 134972405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).