(E)-4-methylsulfanylbut-2-en-1-amine

C5H11NS — CID 66045591

IUPAC(E)-4-methylsulfanylbut-2-en-1-amine
SMILESCSC/C=C/CN
InChIInChI=1S/C5H11NS/c1-7-5-3-2-4-6/h2-3H,4-6H2,1H3/b3-2+
InChIKeyMNIWAACBNNBBST-NSCUHMNNSA-N
MW117.22 g/mol
LogP0.86
Rot. Bonds3

About (E)-4-methylsulfanylbut-2-en-1-amine

(E)-4-methylsulfanylbut-2-en-1-amine (PubChem CID 66045591) has the molecular formula C5H11NS and a molecular weight of 117.22 g/mol. Its IUPAC name is (E)-4-methylsulfanylbut-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-methylsulfanylbut-2-en-1-amine
PubChem CID66045591
Molecular FormulaC5H11NS
Molecular Weight117.22 g/mol
Exact Mass117.06
IUPAC Name(E)-4-methylsulfanylbut-2-en-1-amine
SMILESCSC/C=C/CN
InChIInChI=1S/C5H11NS/c1-7-5-3-2-4-6/h2-3H,4-6H2,1H3/b3-2+
InChIKeyMNIWAACBNNBBST-NSCUHMNNSA-N
XLogP0.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-methylsulfanylbut-2-en-1-amine?
The IUPAC name of (E)-4-methylsulfanylbut-2-en-1-amine (CID 66045591) is (E)-4-methylsulfanylbut-2-en-1-amine.
What is the SMILES notation for (E)-4-methylsulfanylbut-2-en-1-amine?
The canonical SMILES for (E)-4-methylsulfanylbut-2-en-1-amine is CSC/C=C/CN.
What is the InChIKey of (E)-4-methylsulfanylbut-2-en-1-amine?
The InChIKey is MNIWAACBNNBBST-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H11NS/c1-7-5-3-2-4-6/h2-3H,4-6H2,1H3/b3-2+.
What are the key properties of (E)-4-methylsulfanylbut-2-en-1-amine?
(E)-4-methylsulfanylbut-2-en-1-amine has a molecular weight of 117.22 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methylsulfanylbut-2-en-1-amine is sourced from PubChem (CID 66045591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).