2-[(E)-but-2-enyl]sulfanylethanamine

C6H13NS — CID 24693964

IUPAC2-[(E)-but-2-enyl]sulfanylethanamine
SMILESC/C=C/CSCCN
InChIInChI=1S/C6H13NS/c1-2-3-5-8-6-4-7/h2-3H,4-7H2,1H3/b3-2+
InChIKeyPUZSSAXSGMBHMB-NSCUHMNNSA-N
MW131.24 g/mol
LogP1.25
Rot. Bonds4

About 2-[(E)-but-2-enyl]sulfanylethanamine

2-[(E)-but-2-enyl]sulfanylethanamine (PubChem CID 24693964) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]sulfanylethanamine
PubChem CID24693964
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name2-[(E)-but-2-enyl]sulfanylethanamine
SMILESC/C=C/CSCCN
InChIInChI=1S/C6H13NS/c1-2-3-5-8-6-4-7/h2-3H,4-7H2,1H3/b3-2+
InChIKeyPUZSSAXSGMBHMB-NSCUHMNNSA-N
XLogP1.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 51.25
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 2-[(E)-but-2-enyl]sulfanylethanamine?
The IUPAC name of 2-[(E)-but-2-enyl]sulfanylethanamine (CID 24693964) is 2-[(E)-but-2-enyl]sulfanylethanamine.
What is the SMILES notation for 2-[(E)-but-2-enyl]sulfanylethanamine?
The canonical SMILES for 2-[(E)-but-2-enyl]sulfanylethanamine is C/C=C/CSCCN.
What is the InChIKey of 2-[(E)-but-2-enyl]sulfanylethanamine?
The InChIKey is PUZSSAXSGMBHMB-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H13NS/c1-2-3-5-8-6-4-7/h2-3H,4-7H2,1H3/b3-2+.
What are the key properties of 2-[(E)-but-2-enyl]sulfanylethanamine?
2-[(E)-but-2-enyl]sulfanylethanamine has a molecular weight of 131.24 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]sulfanylethanamine is sourced from PubChem (CID 24693964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).