(Z)-4-methylsulfanylbut-3-en-2-imine

C5H9NS — CID 89361586

IUPAC(Z)-4-methylsulfanylbut-3-en-2-imine
SMILES[H]/N=C(C)/C=C\SC
InChIInChI=1S/C5H9NS/c1-5(6)3-4-7-2/h3-4,6H,1-2H3/b4-3-,6-5+
InChIKeyXBVIAWKKAHXKRL-DNVGVPOPSA-N
MW115.20 g/mol
LogP1.90
Rot. Bonds2

About (Z)-4-methylsulfanylbut-3-en-2-imine

(Z)-4-methylsulfanylbut-3-en-2-imine (PubChem CID 89361586) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is (Z)-4-methylsulfanylbut-3-en-2-imine.

Molecular Properties

Compound Name(Z)-4-methylsulfanylbut-3-en-2-imine
PubChem CID89361586
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name(Z)-4-methylsulfanylbut-3-en-2-imine
SMILES[H]/N=C(C)/C=C\SC
InChIInChI=1S/C5H9NS/c1-5(6)3-4-7-2/h3-4,6H,1-2H3/b4-3-,6-5+
InChIKeyXBVIAWKKAHXKRL-DNVGVPOPSA-N
XLogP1.90
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-methylsulfanylbut-3-en-2-imine?
The IUPAC name of (Z)-4-methylsulfanylbut-3-en-2-imine (CID 89361586) is (Z)-4-methylsulfanylbut-3-en-2-imine.
What is the SMILES notation for (Z)-4-methylsulfanylbut-3-en-2-imine?
The canonical SMILES for (Z)-4-methylsulfanylbut-3-en-2-imine is [H]/N=C(C)/C=C\SC.
What is the InChIKey of (Z)-4-methylsulfanylbut-3-en-2-imine?
The InChIKey is XBVIAWKKAHXKRL-DNVGVPOPSA-N. The full InChI is InChI=1S/C5H9NS/c1-5(6)3-4-7-2/h3-4,6H,1-2H3/b4-3-,6-5+.
What are the key properties of (Z)-4-methylsulfanylbut-3-en-2-imine?
(Z)-4-methylsulfanylbut-3-en-2-imine has a molecular weight of 115.20 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methylsulfanylbut-3-en-2-imine is sourced from PubChem (CID 89361586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).