1-bromo-3-ethylsulfanylprop-1-yne

C5H7BrS — CID 13110002

IUPAC1-bromo-3-ethylsulfanylprop-1-yne
SMILESCCSCC#CBr
InChIInChI=1S/C5H7BrS/c1-2-7-5-3-4-6/h2,5H2,1H3
InChIKeyYQZNQXHOUWDSIW-UHFFFAOYSA-N
MW179.08 g/mol
LogP2.10
Rot. Bonds2

About 1-bromo-3-ethylsulfanylprop-1-yne

1-bromo-3-ethylsulfanylprop-1-yne (PubChem CID 13110002) has the molecular formula C5H7BrS and a molecular weight of 179.08 g/mol. Its IUPAC name is 1-bromo-3-ethylsulfanylprop-1-yne.

Molecular Properties

Compound Name1-bromo-3-ethylsulfanylprop-1-yne
PubChem CID13110002
Molecular FormulaC5H7BrS
Molecular Weight179.08 g/mol
Exact Mass177.95
IUPAC Name1-bromo-3-ethylsulfanylprop-1-yne
SMILESCCSCC#CBr
InChIInChI=1S/C5H7BrS/c1-2-7-5-3-4-6/h2,5H2,1H3
InChIKeyYQZNQXHOUWDSIW-UHFFFAOYSA-N
XLogP2.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.08
LogP ≤ 52.10
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-bromo-3-ethylsulfanylprop-1-yne?
The IUPAC name of 1-bromo-3-ethylsulfanylprop-1-yne (CID 13110002) is 1-bromo-3-ethylsulfanylprop-1-yne.
What is the SMILES notation for 1-bromo-3-ethylsulfanylprop-1-yne?
The canonical SMILES for 1-bromo-3-ethylsulfanylprop-1-yne is CCSCC#CBr.
What is the InChIKey of 1-bromo-3-ethylsulfanylprop-1-yne?
The InChIKey is YQZNQXHOUWDSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrS/c1-2-7-5-3-4-6/h2,5H2,1H3.
What are the key properties of 1-bromo-3-ethylsulfanylprop-1-yne?
1-bromo-3-ethylsulfanylprop-1-yne has a molecular weight of 179.08 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-ethylsulfanylprop-1-yne is sourced from PubChem (CID 13110002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).