N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine

C8H13NS — CID 106428532

IUPACN-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
SMILESC#CCSCCNCC=C
InChIInChI=1S/C8H13NS/c1-3-5-9-6-8-10-7-4-2/h2-3,9H,1,5-8H2
InChIKeySODXAAYPXHHNDF-UHFFFAOYSA-N
MW155.27 g/mol
LogP1.13
Rot. Bonds6

About N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine

N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine (PubChem CID 106428532) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
PubChem CID106428532
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC NameN-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
SMILESC#CCSCCNCC=C
InChIInChI=1S/C8H13NS/c1-3-5-9-6-8-10-7-4-2/h2-3,9H,1,5-8H2
InChIKeySODXAAYPXHHNDF-UHFFFAOYSA-N
XLogP1.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
The IUPAC name of N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine (CID 106428532) is N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine.
What is the SMILES notation for N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
The canonical SMILES for N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine is C#CCSCCNCC=C.
What is the InChIKey of N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
The InChIKey is SODXAAYPXHHNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-3-5-9-6-8-10-7-4-2/h2-3,9H,1,5-8H2.
What are the key properties of N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine has a molecular weight of 155.27 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine is sourced from PubChem (CID 106428532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).