3-prop-2-ynylsulfanylprop-1-yne

C6H6S — CID 518812

IUPAC3-prop-2-ynylsulfanylprop-1-yne
SMILESC#CCSCC#C
InChIInChI=1S/C6H6S/c1-3-5-7-6-4-2/h1-2H,5-6H2
InChIKeyXPTMJJIPRSWBDK-UHFFFAOYSA-N
MW110.18 g/mol
LogP0.99
Rot. Bonds2

About 3-prop-2-ynylsulfanylprop-1-yne

3-prop-2-ynylsulfanylprop-1-yne (PubChem CID 518812) has the molecular formula C6H6S and a molecular weight of 110.18 g/mol. Its IUPAC name is 3-prop-2-ynylsulfanylprop-1-yne.

Molecular Properties

Compound Name3-prop-2-ynylsulfanylprop-1-yne
PubChem CID518812
Molecular FormulaC6H6S
Molecular Weight110.18 g/mol
Exact Mass110.02
IUPAC Name3-prop-2-ynylsulfanylprop-1-yne
SMILESC#CCSCC#C
InChIInChI=1S/C6H6S/c1-3-5-7-6-4-2/h1-2H,5-6H2
InChIKeyXPTMJJIPRSWBDK-UHFFFAOYSA-N
XLogP0.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.18
LogP ≤ 50.99
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 3-prop-2-ynylsulfanylprop-1-yne?
The IUPAC name of 3-prop-2-ynylsulfanylprop-1-yne (CID 518812) is 3-prop-2-ynylsulfanylprop-1-yne.
What is the SMILES notation for 3-prop-2-ynylsulfanylprop-1-yne?
The canonical SMILES for 3-prop-2-ynylsulfanylprop-1-yne is C#CCSCC#C.
What is the InChIKey of 3-prop-2-ynylsulfanylprop-1-yne?
The InChIKey is XPTMJJIPRSWBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S/c1-3-5-7-6-4-2/h1-2H,5-6H2.
What are the key properties of 3-prop-2-ynylsulfanylprop-1-yne?
3-prop-2-ynylsulfanylprop-1-yne has a molecular weight of 110.18 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynylsulfanylprop-1-yne is sourced from PubChem (CID 518812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).