3-[(E)-but-2-enyl]sulfanylpropan-1-amine

C7H15NS — CID 58684954

IUPAC3-[(E)-but-2-enyl]sulfanylpropan-1-amine
SMILESC/C=C/CSCCCN
InChIInChI=1S/C7H15NS/c1-2-3-6-9-7-4-5-8/h2-3H,4-8H2,1H3/b3-2+
InChIKeyMKHLJNPZXUFCJU-NSCUHMNNSA-N
MW145.27 g/mol
LogP1.64
Rot. Bonds5

About 3-[(E)-but-2-enyl]sulfanylpropan-1-amine

3-[(E)-but-2-enyl]sulfanylpropan-1-amine (PubChem CID 58684954) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]sulfanylpropan-1-amine
PubChem CID58684954
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC Name3-[(E)-but-2-enyl]sulfanylpropan-1-amine
SMILESC/C=C/CSCCCN
InChIInChI=1S/C7H15NS/c1-2-3-6-9-7-4-5-8/h2-3H,4-8H2,1H3/b3-2+
InChIKeyMKHLJNPZXUFCJU-NSCUHMNNSA-N
XLogP1.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.27
LogP ≤ 51.64
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 3-[(E)-but-2-enyl]sulfanylpropan-1-amine?
The IUPAC name of 3-[(E)-but-2-enyl]sulfanylpropan-1-amine (CID 58684954) is 3-[(E)-but-2-enyl]sulfanylpropan-1-amine.
What is the SMILES notation for 3-[(E)-but-2-enyl]sulfanylpropan-1-amine?
The canonical SMILES for 3-[(E)-but-2-enyl]sulfanylpropan-1-amine is C/C=C/CSCCCN.
What is the InChIKey of 3-[(E)-but-2-enyl]sulfanylpropan-1-amine?
The InChIKey is MKHLJNPZXUFCJU-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H15NS/c1-2-3-6-9-7-4-5-8/h2-3H,4-8H2,1H3/b3-2+.
What are the key properties of 3-[(E)-but-2-enyl]sulfanylpropan-1-amine?
3-[(E)-but-2-enyl]sulfanylpropan-1-amine has a molecular weight of 145.27 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]sulfanylpropan-1-amine is sourced from PubChem (CID 58684954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).