1-ethynylsulfanylpropane

C5H8S — CID 12714709

IUPAC1-ethynylsulfanylpropane
SMILESC#CSCCC
InChIInChI=1S/C5H8S/c1-3-5-6-4-2/h2H,3,5H2,1H3
InChIKeyVJOTYGBLOVWDQW-UHFFFAOYSA-N
MW100.19 g/mol
LogP1.72
Rot. Bonds2

About 1-ethynylsulfanylpropane

1-ethynylsulfanylpropane (PubChem CID 12714709) has the molecular formula C5H8S and a molecular weight of 100.19 g/mol. Its IUPAC name is 1-ethynylsulfanylpropane.

Molecular Properties

Compound Name1-ethynylsulfanylpropane
PubChem CID12714709
Molecular FormulaC5H8S
Molecular Weight100.19 g/mol
Exact Mass100.03
IUPAC Name1-ethynylsulfanylpropane
SMILESC#CSCCC
InChIInChI=1S/C5H8S/c1-3-5-6-4-2/h2H,3,5H2,1H3
InChIKeyVJOTYGBLOVWDQW-UHFFFAOYSA-N
XLogP1.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.19
LogP ≤ 51.72
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-ethynylsulfanylpropane?
The IUPAC name of 1-ethynylsulfanylpropane (CID 12714709) is 1-ethynylsulfanylpropane.
What is the SMILES notation for 1-ethynylsulfanylpropane?
The canonical SMILES for 1-ethynylsulfanylpropane is C#CSCCC.
What is the InChIKey of 1-ethynylsulfanylpropane?
The InChIKey is VJOTYGBLOVWDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8S/c1-3-5-6-4-2/h2H,3,5H2,1H3.
What are the key properties of 1-ethynylsulfanylpropane?
1-ethynylsulfanylpropane has a molecular weight of 100.19 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynylsulfanylpropane is sourced from PubChem (CID 12714709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).