(E)-N-[2-(methyldisulfanyl)ethyl]but-2-en-1-amine

C7H15NS2 — CID 131239154

IUPAC(E)-N-[2-(methyldisulfanyl)ethyl]but-2-en-1-amine
SMILESC/C=C/CNCCSSC
InChIInChI=1S/C7H15NS2/c1-3-4-5-8-6-7-10-9-2/h3-4,8H,5-7H2,1-2H3/b4-3+
InChIKeyZSWYKCFBANAOHJ-ONEGZZNKSA-N
MW177.34 g/mol
LogP2.16
Rot. Bonds6

About (E)-N-[2-(methyldisulfanyl)ethyl]but-2-en-1-amine

(E)-N-[2-(methyldisulfanyl)ethyl]but-2-en-1-amine (PubChem CID 131239154) has the molecular formula C7H15NS2 and a molecular weight of 177.34 g/mol. Its IUPAC name is (E)-N-[2-(methyldisulfanyl)ethyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[2-(methyldisulfanyl)ethyl]but-2-en-1-amine
PubChem CID131239154
Molecular FormulaC7H15NS2
Molecular Weight177.34 g/mol
Exact Mass177.06
IUPAC Name(E)-N-[2-(methyldisulfanyl)ethyl]but-2-en-1-amine
SMILESC/C=C/CNCCSSC
InChIInChI=1S/C7H15NS2/c1-3-4-5-8-6-7-10-9-2/h3-4,8H,5-7H2,1-2H3/b4-3+
InChIKeyZSWYKCFBANAOHJ-ONEGZZNKSA-N
XLogP2.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(methyldisulfanyl)ethyl]but-2-en-1-amine?
The IUPAC name of (E)-N-[2-(methyldisulfanyl)ethyl]but-2-en-1-amine (CID 131239154) is (E)-N-[2-(methyldisulfanyl)ethyl]but-2-en-1-amine.
What is the SMILES notation for (E)-N-[2-(methyldisulfanyl)ethyl]but-2-en-1-amine?
The canonical SMILES for (E)-N-[2-(methyldisulfanyl)ethyl]but-2-en-1-amine is C/C=C/CNCCSSC.
What is the InChIKey of (E)-N-[2-(methyldisulfanyl)ethyl]but-2-en-1-amine?
The InChIKey is ZSWYKCFBANAOHJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H15NS2/c1-3-4-5-8-6-7-10-9-2/h3-4,8H,5-7H2,1-2H3/b4-3+.
What are the key properties of (E)-N-[2-(methyldisulfanyl)ethyl]but-2-en-1-amine?
(E)-N-[2-(methyldisulfanyl)ethyl]but-2-en-1-amine has a molecular weight of 177.34 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(methyldisulfanyl)ethyl]but-2-en-1-amine is sourced from PubChem (CID 131239154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).