N-(3-ethylsulfanylpropyl)-3-methylbut-2-en-1-amine

C10H21NS — CID 103529236

IUPACN-(3-ethylsulfanylpropyl)-3-methylbut-2-en-1-amine
SMILESCCSCCCNCC=C(C)C
InChIInChI=1S/C10H21NS/c1-4-12-9-5-7-11-8-6-10(2)3/h6,11H,4-5,7-9H2,1-3H3
InChIKeyCXXJUZJCFZICHW-UHFFFAOYSA-N
MW187.35 g/mol
LogP2.69
Rot. Bonds7

About N-(3-ethylsulfanylpropyl)-3-methylbut-2-en-1-amine

N-(3-ethylsulfanylpropyl)-3-methylbut-2-en-1-amine (PubChem CID 103529236) has the molecular formula C10H21NS and a molecular weight of 187.35 g/mol. Its IUPAC name is N-(3-ethylsulfanylpropyl)-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-(3-ethylsulfanylpropyl)-3-methylbut-2-en-1-amine
PubChem CID103529236
Molecular FormulaC10H21NS
Molecular Weight187.35 g/mol
Exact Mass187.14
IUPAC NameN-(3-ethylsulfanylpropyl)-3-methylbut-2-en-1-amine
SMILESCCSCCCNCC=C(C)C
InChIInChI=1S/C10H21NS/c1-4-12-9-5-7-11-8-6-10(2)3/h6,11H,4-5,7-9H2,1-3H3
InChIKeyCXXJUZJCFZICHW-UHFFFAOYSA-N
XLogP2.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.35
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanylpropyl)-3-methylbut-2-en-1-amine?
The IUPAC name of N-(3-ethylsulfanylpropyl)-3-methylbut-2-en-1-amine (CID 103529236) is N-(3-ethylsulfanylpropyl)-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-(3-ethylsulfanylpropyl)-3-methylbut-2-en-1-amine?
The canonical SMILES for N-(3-ethylsulfanylpropyl)-3-methylbut-2-en-1-amine is CCSCCCNCC=C(C)C.
What is the InChIKey of N-(3-ethylsulfanylpropyl)-3-methylbut-2-en-1-amine?
The InChIKey is CXXJUZJCFZICHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS/c1-4-12-9-5-7-11-8-6-10(2)3/h6,11H,4-5,7-9H2,1-3H3.
What are the key properties of N-(3-ethylsulfanylpropyl)-3-methylbut-2-en-1-amine?
N-(3-ethylsulfanylpropyl)-3-methylbut-2-en-1-amine has a molecular weight of 187.35 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanylpropyl)-3-methylbut-2-en-1-amine is sourced from PubChem (CID 103529236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).