3-but-2-ynylsulfanylpropan-1-amine

C7H13NS — CID 58684130

IUPAC3-but-2-ynylsulfanylpropan-1-amine
SMILESCC#CCSCCCN
InChIInChI=1S/C7H13NS/c1-2-3-6-9-7-4-5-8/h4-8H2,1H3
InChIKeyUPFOGDHGGLKHHA-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.09
Rot. Bonds4

About 3-but-2-ynylsulfanylpropan-1-amine

3-but-2-ynylsulfanylpropan-1-amine (PubChem CID 58684130) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 3-but-2-ynylsulfanylpropan-1-amine.

Molecular Properties

Compound Name3-but-2-ynylsulfanylpropan-1-amine
PubChem CID58684130
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name3-but-2-ynylsulfanylpropan-1-amine
SMILESCC#CCSCCCN
InChIInChI=1S/C7H13NS/c1-2-3-6-9-7-4-5-8/h4-8H2,1H3
InChIKeyUPFOGDHGGLKHHA-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-2-ynylsulfanylpropan-1-amine?
The IUPAC name of 3-but-2-ynylsulfanylpropan-1-amine (CID 58684130) is 3-but-2-ynylsulfanylpropan-1-amine.
What is the SMILES notation for 3-but-2-ynylsulfanylpropan-1-amine?
The canonical SMILES for 3-but-2-ynylsulfanylpropan-1-amine is CC#CCSCCCN.
What is the InChIKey of 3-but-2-ynylsulfanylpropan-1-amine?
The InChIKey is UPFOGDHGGLKHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-2-3-6-9-7-4-5-8/h4-8H2,1H3.
What are the key properties of 3-but-2-ynylsulfanylpropan-1-amine?
3-but-2-ynylsulfanylpropan-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-2-ynylsulfanylpropan-1-amine is sourced from PubChem (CID 58684130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).