3-but-3-yn-2-ylsulfinylpropan-1-amine

C7H13NOS — CID 58684180

IUPAC3-but-3-yn-2-ylsulfinylpropan-1-amine
SMILESC#CC(C)S(=O)CCCN
InChIInChI=1S/C7H13NOS/c1-3-7(2)10(9)6-4-5-8/h1,7H,4-6,8H2,2H3
InChIKeyCTTZLDAGNGALQR-UHFFFAOYSA-N
MW159.25 g/mol
LogP0.11
Rot. Bonds4

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

3-but-3-yn-2-ylsulfinylpropan-1-amine (PubChem CID 58684180) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 3-but-3-yn-2-ylsulfinylpropan-1-amine.

Molecular Properties

Compound Name3-but-3-yn-2-ylsulfinylpropan-1-amine
PubChem CID58684180
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name3-but-3-yn-2-ylsulfinylpropan-1-amine
SMILESC#CC(C)S(=O)CCCN
InChIInChI=1S/C7H13NOS/c1-3-7(2)10(9)6-4-5-8/h1,7H,4-6,8H2,2H3
InChIKeyCTTZLDAGNGALQR-UHFFFAOYSA-N
XLogP0.11
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-ylsulfinylpropan-1-amine?
The IUPAC name of 3-but-3-yn-2-ylsulfinylpropan-1-amine (CID 58684180) is 3-but-3-yn-2-ylsulfinylpropan-1-amine.
What is the SMILES notation for 3-but-3-yn-2-ylsulfinylpropan-1-amine?
The canonical SMILES for 3-but-3-yn-2-ylsulfinylpropan-1-amine is C#CC(C)S(=O)CCCN.
What is the InChIKey of 3-but-3-yn-2-ylsulfinylpropan-1-amine?
The InChIKey is CTTZLDAGNGALQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-3-7(2)10(9)6-4-5-8/h1,7H,4-6,8H2,2H3.
What are the key properties of 3-but-3-yn-2-ylsulfinylpropan-1-amine?
3-but-3-yn-2-ylsulfinylpropan-1-amine has a molecular weight of 159.25 g/mol, XLogP of 0.11, 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-ylsulfinylpropan-1-amine is sourced from PubChem (CID 58684180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).