3-but-3-yn-2-ylsulfanylpropan-1-amine

C7H13NS — CID 58685104

IUPAC3-but-3-yn-2-ylsulfanylpropan-1-amine
SMILESC#CC(C)SCCCN
InChIInChI=1S/C7H13NS/c1-3-7(2)9-6-4-5-8/h1,7H,4-6,8H2,2H3
InChIKeyJSBPVKIDDDBIBY-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.09
Rot. Bonds4

About 3-but-3-yn-2-ylsulfanylpropan-1-amine

3-but-3-yn-2-ylsulfanylpropan-1-amine (PubChem CID 58685104) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 3-but-3-yn-2-ylsulfanylpropan-1-amine.

Molecular Properties

Compound Name3-but-3-yn-2-ylsulfanylpropan-1-amine
PubChem CID58685104
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name3-but-3-yn-2-ylsulfanylpropan-1-amine
SMILESC#CC(C)SCCCN
InChIInChI=1S/C7H13NS/c1-3-7(2)9-6-4-5-8/h1,7H,4-6,8H2,2H3
InChIKeyJSBPVKIDDDBIBY-UHFFFAOYSA-N
XLogP1.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-but-3-yn-2-ylsulfanylpropan-1-amine?
The IUPAC name of 3-but-3-yn-2-ylsulfanylpropan-1-amine (CID 58685104) is 3-but-3-yn-2-ylsulfanylpropan-1-amine.
What is the SMILES notation for 3-but-3-yn-2-ylsulfanylpropan-1-amine?
The canonical SMILES for 3-but-3-yn-2-ylsulfanylpropan-1-amine is C#CC(C)SCCCN.
What is the InChIKey of 3-but-3-yn-2-ylsulfanylpropan-1-amine?
The InChIKey is JSBPVKIDDDBIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-3-7(2)9-6-4-5-8/h1,7H,4-6,8H2,2H3.
What are the key properties of 3-but-3-yn-2-ylsulfanylpropan-1-amine?
3-but-3-yn-2-ylsulfanylpropan-1-amine has a molecular weight of 143.25 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-yn-2-ylsulfanylpropan-1-amine is sourced from PubChem (CID 58685104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).