(Z)-3-(methylamino)-4-sulfanylbut-3-enal

C5H9NOS — CID 89109424

IUPAC(Z)-3-(methylamino)-4-sulfanylbut-3-enal
SMILESCN/C(=C\S)CC=O
InChIInChI=1S/C5H9NOS/c1-6-5(4-8)2-3-7/h3-4,6,8H,2H2,1H3/b5-4-
InChIKeyWJVJPDXLJKDJJX-PLNGDYQASA-N
MW131.20 g/mol
LogP0.57
Rot. Bonds3

About (Z)-3-(methylamino)-4-sulfanylbut-3-enal

(Z)-3-(methylamino)-4-sulfanylbut-3-enal (PubChem CID 89109424) has the molecular formula C5H9NOS and a molecular weight of 131.20 g/mol. Its IUPAC name is (Z)-3-(methylamino)-4-sulfanylbut-3-enal.

Molecular Properties

Compound Name(Z)-3-(methylamino)-4-sulfanylbut-3-enal
PubChem CID89109424
Molecular FormulaC5H9NOS
Molecular Weight131.20 g/mol
Exact Mass131.04
IUPAC Name(Z)-3-(methylamino)-4-sulfanylbut-3-enal
SMILESCN/C(=C\S)CC=O
InChIInChI=1S/C5H9NOS/c1-6-5(4-8)2-3-7/h3-4,6,8H,2H2,1H3/b5-4-
InChIKeyWJVJPDXLJKDJJX-PLNGDYQASA-N
XLogP0.57
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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3,4-dioxohexanedial
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CID 88705045
CID 88705045
λ2-plumbane;3-oxobutanal
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chromium;3-oxobutanal
CID 174605228
(E)-3-hydroxypent-3-enal
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S-(2-oxoethyl) N-methylcarbamothioate
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(3E)-4-(methylamino)-3-[(Z)-4-methylpent-2-en-3-yl]hexa-3,5-dienal
CID 146200224
(Z)-2-N-methylbut-1-ene-1,2-diamine
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(Z)-1-fluoro-N-methylbut-1-en-2-amine
CID 166762662

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(methylamino)-4-sulfanylbut-3-enal?
The IUPAC name of (Z)-3-(methylamino)-4-sulfanylbut-3-enal (CID 89109424) is (Z)-3-(methylamino)-4-sulfanylbut-3-enal.
What is the SMILES notation for (Z)-3-(methylamino)-4-sulfanylbut-3-enal?
The canonical SMILES for (Z)-3-(methylamino)-4-sulfanylbut-3-enal is CN/C(=C\S)CC=O.
What is the InChIKey of (Z)-3-(methylamino)-4-sulfanylbut-3-enal?
The InChIKey is WJVJPDXLJKDJJX-PLNGDYQASA-N. The full InChI is InChI=1S/C5H9NOS/c1-6-5(4-8)2-3-7/h3-4,6,8H,2H2,1H3/b5-4-.
What are the key properties of (Z)-3-(methylamino)-4-sulfanylbut-3-enal?
(Z)-3-(methylamino)-4-sulfanylbut-3-enal has a molecular weight of 131.20 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(methylamino)-4-sulfanylbut-3-enal is sourced from PubChem (CID 89109424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).