N-(2-prop-2-ynylsulfanylethyl)hept-6-en-1-amine

C12H21NS — CID 106428420

IUPACN-(2-prop-2-ynylsulfanylethyl)hept-6-en-1-amine
SMILESC#CCSCCNCCCCCC=C
InChIInChI=1S/C12H21NS/c1-3-5-6-7-8-9-13-10-12-14-11-4-2/h2-3,13H,1,5-12H2
InChIKeyGBYLEEDHEYEWGQ-UHFFFAOYSA-N
MW211.37 g/mol
LogP2.69
Rot. Bonds10

About N-(2-prop-2-ynylsulfanylethyl)hept-6-en-1-amine

N-(2-prop-2-ynylsulfanylethyl)hept-6-en-1-amine (PubChem CID 106428420) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is N-(2-prop-2-ynylsulfanylethyl)hept-6-en-1-amine.

Molecular Properties

Compound NameN-(2-prop-2-ynylsulfanylethyl)hept-6-en-1-amine
PubChem CID106428420
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC NameN-(2-prop-2-ynylsulfanylethyl)hept-6-en-1-amine
SMILESC#CCSCCNCCCCCC=C
InChIInChI=1S/C12H21NS/c1-3-5-6-7-8-9-13-10-12-14-11-4-2/h2-3,13H,1,5-12H2
InChIKeyGBYLEEDHEYEWGQ-UHFFFAOYSA-N
XLogP2.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.69
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)hept-6-en-1-amine?
The IUPAC name of N-(2-prop-2-ynylsulfanylethyl)hept-6-en-1-amine (CID 106428420) is N-(2-prop-2-ynylsulfanylethyl)hept-6-en-1-amine.
What is the SMILES notation for N-(2-prop-2-ynylsulfanylethyl)hept-6-en-1-amine?
The canonical SMILES for N-(2-prop-2-ynylsulfanylethyl)hept-6-en-1-amine is C#CCSCCNCCCCCC=C.
What is the InChIKey of N-(2-prop-2-ynylsulfanylethyl)hept-6-en-1-amine?
The InChIKey is GBYLEEDHEYEWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-3-5-6-7-8-9-13-10-12-14-11-4-2/h2-3,13H,1,5-12H2.
What are the key properties of N-(2-prop-2-ynylsulfanylethyl)hept-6-en-1-amine?
N-(2-prop-2-ynylsulfanylethyl)hept-6-en-1-amine has a molecular weight of 211.37 g/mol, XLogP of 2.69, 10 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)hept-6-en-1-amine is sourced from PubChem (CID 106428420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).