1-prop-2-ynylsulfanylpropane

C6H10S — CID 525484

IUPAC1-prop-2-ynylsulfanylpropane
SMILESC#CCSCCC
InChIInChI=1S/C6H10S/c1-3-5-7-6-4-2/h1H,4-6H2,2H3
InChIKeySQQQEZUUYNQZBQ-UHFFFAOYSA-N
MW114.21 g/mol
LogP1.76
Rot. Bonds3

About 1-prop-2-ynylsulfanylpropane

1-prop-2-ynylsulfanylpropane (PubChem CID 525484) has the molecular formula C6H10S and a molecular weight of 114.21 g/mol. Its IUPAC name is 1-prop-2-ynylsulfanylpropane.

Molecular Properties

Compound Name1-prop-2-ynylsulfanylpropane
PubChem CID525484
Molecular FormulaC6H10S
Molecular Weight114.21 g/mol
Exact Mass114.05
IUPAC Name1-prop-2-ynylsulfanylpropane
SMILESC#CCSCCC
InChIInChI=1S/C6H10S/c1-3-5-7-6-4-2/h1H,4-6H2,2H3
InChIKeySQQQEZUUYNQZBQ-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
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-prop-2-ynylsulfanylpropane?
The IUPAC name of 1-prop-2-ynylsulfanylpropane (CID 525484) is 1-prop-2-ynylsulfanylpropane.
What is the SMILES notation for 1-prop-2-ynylsulfanylpropane?
The canonical SMILES for 1-prop-2-ynylsulfanylpropane is C#CCSCCC.
What is the InChIKey of 1-prop-2-ynylsulfanylpropane?
The InChIKey is SQQQEZUUYNQZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S/c1-3-5-7-6-4-2/h1H,4-6H2,2H3.
What are the key properties of 1-prop-2-ynylsulfanylpropane?
1-prop-2-ynylsulfanylpropane has a molecular weight of 114.21 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylsulfanylpropane is sourced from PubChem (CID 525484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).