3-pent-2-ynylsulfanylpropan-1-amine

C8H15NS — CID 58684357

IUPAC3-pent-2-ynylsulfanylpropan-1-amine
SMILESCCC#CCSCCCN
InChIInChI=1S/C8H15NS/c1-2-3-4-7-10-8-5-6-9/h2,5-9H2,1H3
InChIKeyNRGLWZHRVMIGPS-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.48
Rot. Bonds4

About 3-pent-2-ynylsulfanylpropan-1-amine

3-pent-2-ynylsulfanylpropan-1-amine (PubChem CID 58684357) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 3-pent-2-ynylsulfanylpropan-1-amine.

Molecular Properties

Compound Name3-pent-2-ynylsulfanylpropan-1-amine
PubChem CID58684357
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name3-pent-2-ynylsulfanylpropan-1-amine
SMILESCCC#CCSCCCN
InChIInChI=1S/C8H15NS/c1-2-3-4-7-10-8-5-6-9/h2,5-9H2,1H3
InChIKeyNRGLWZHRVMIGPS-UHFFFAOYSA-N
XLogP1.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.48
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-pent-2-ynylsulfanylpropan-1-amine?
The IUPAC name of 3-pent-2-ynylsulfanylpropan-1-amine (CID 58684357) is 3-pent-2-ynylsulfanylpropan-1-amine.
What is the SMILES notation for 3-pent-2-ynylsulfanylpropan-1-amine?
The canonical SMILES for 3-pent-2-ynylsulfanylpropan-1-amine is CCC#CCSCCCN.
What is the InChIKey of 3-pent-2-ynylsulfanylpropan-1-amine?
The InChIKey is NRGLWZHRVMIGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-2-3-4-7-10-8-5-6-9/h2,5-9H2,1H3.
What are the key properties of 3-pent-2-ynylsulfanylpropan-1-amine?
3-pent-2-ynylsulfanylpropan-1-amine has a molecular weight of 157.28 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-2-ynylsulfanylpropan-1-amine is sourced from PubChem (CID 58684357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).