(2Z)-penta-2,4-dienethial

C5H6S — CID 12798941

IUPAC(2Z)-penta-2,4-dienethial
SMILESC=C/C=C\C=S
InChIInChI=1S/C5H6S/c1-2-3-4-5-6/h2-5H,1H2/b4-3-
InChIKeyONFYSUZMXHRODO-ARJAWSKDSA-N
MW98.17 g/mol
LogP1.73
Rot. Bonds2

About (2Z)-penta-2,4-dienethial

(2Z)-penta-2,4-dienethial (PubChem CID 12798941) has the molecular formula C5H6S and a molecular weight of 98.17 g/mol. Its IUPAC name is (2Z)-penta-2,4-dienethial.

Molecular Properties

Compound Name(2Z)-penta-2,4-dienethial
PubChem CID12798941
Molecular FormulaC5H6S
Molecular Weight98.17 g/mol
Exact Mass98.02
IUPAC Name(2Z)-penta-2,4-dienethial
SMILESC=C/C=C\C=S
InChIInChI=1S/C5H6S/c1-2-3-4-5-6/h2-5H,1H2/b4-3-
InChIKeyONFYSUZMXHRODO-ARJAWSKDSA-N
XLogP1.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.17
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Thiepine
CID 12444286
Vinyldithiin
CID 10219489
Butenethial
CID 53802678
Dithiepine
CID 54546809
Thiopyrylium iodide
CID 129697753
Thiapyrylium bromide
CID 129782651
Thiapyrylium chloride
CID 129783058
(2E)-2-fluoropenta-2,4-dienethial
CID 134336197
(2Z,4E)-4-fluorohexa-2,4-dienethial
CID 146259187
[(2E)-penta-2,4-dienyl] thiohypofluorite
CID 155141136
(2E)-3-fluoropenta-2,4-dienethial
CID 170248186
3-Deuterodithiepin
CID 129815367

Frequently Asked Questions

What is the IUPAC name of (2Z)-penta-2,4-dienethial?
The IUPAC name of (2Z)-penta-2,4-dienethial (CID 12798941) is (2Z)-penta-2,4-dienethial.
What is the SMILES notation for (2Z)-penta-2,4-dienethial?
The canonical SMILES for (2Z)-penta-2,4-dienethial is C=C/C=C\C=S.
What is the InChIKey of (2Z)-penta-2,4-dienethial?
The InChIKey is ONFYSUZMXHRODO-ARJAWSKDSA-N. The full InChI is InChI=1S/C5H6S/c1-2-3-4-5-6/h2-5H,1H2/b4-3-.
What are the key properties of (2Z)-penta-2,4-dienethial?
(2Z)-penta-2,4-dienethial has a molecular weight of 98.17 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-penta-2,4-dienethial is sourced from PubChem (CID 12798941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).