methyl thiohypofluorite;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal

C9H13FOS — CID 142138800

IUPACmethyl thiohypofluorite;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal
SMILESC=C/C=C(C=O)\C=C/C.CSF
InChIInChI=1S/C8H10O.CH3FS/c1-3-5-8(7-9)6-4-2;1-3-2/h3-7H,1H2,2H3;1H3/b6-4-,8-5+;
InChIKeyFLYKXBSSTZCJSL-CSXGQTSLSA-N
MW188.27 g/mol
LogP3.11
Rot. Bonds3

About methyl thiohypofluorite;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal

methyl thiohypofluorite;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal (PubChem CID 142138800) has the molecular formula C9H13FOS and a molecular weight of 188.27 g/mol. Its IUPAC name is methyl thiohypofluorite;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal.

Molecular Properties

Compound Namemethyl thiohypofluorite;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal
PubChem CID142138800
Molecular FormulaC9H13FOS
Molecular Weight188.27 g/mol
Exact Mass188.07
IUPAC Namemethyl thiohypofluorite;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal
SMILESC=C/C=C(C=O)\C=C/C.CSF
InChIInChI=1S/C8H10O.CH3FS/c1-3-5-8(7-9)6-4-2;1-3-2/h3-7H,1H2,2H3;1H3/b6-4-,8-5+;
InChIKeyFLYKXBSSTZCJSL-CSXGQTSLSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

propane;(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-triene
CID 143651334
(3Z,5Z)-4-[(E)-prop-1-enyl]octa-1,3,5,7-tetraene
CID 143274377
[(2Z)-2-formylpenta-2,4-dienylidene]tungsten
CID 58256469
(3Z)-hexa-1,3,5-triene-1,1,3-tricarbaldehyde
CID 166653083
ethane;(3Z,5Z)-4-[(E)-prop-1-enyl]octa-1,3,5-triene
CID 143078245
methanol;(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienal
CID 142143144
1-hydroxy-3-[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]urea
CID 130471238
(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-triene
CID 134243944
ethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 142823912
(3E,5Z,7Z)-4-ethenylnona-1,3,5,7-tetraene
CID 155698578
(3Z,5Z,6E)-5-ethylideneocta-1,3,6-triene
CID 142093033
(3Z,5Z)-hepta-1,3,5-trien-4-amine
CID 171106725

Frequently Asked Questions

What is the IUPAC name of methyl thiohypofluorite;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal?
The IUPAC name of methyl thiohypofluorite;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal (CID 142138800) is methyl thiohypofluorite;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal.
What is the SMILES notation for methyl thiohypofluorite;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal?
The canonical SMILES for methyl thiohypofluorite;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal is C=C/C=C(C=O)\C=C/C.CSF.
What is the InChIKey of methyl thiohypofluorite;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal?
The InChIKey is FLYKXBSSTZCJSL-CSXGQTSLSA-N. The full InChI is InChI=1S/C8H10O.CH3FS/c1-3-5-8(7-9)6-4-2;1-3-2/h3-7H,1H2,2H3;1H3/b6-4-,8-5+;.
What are the key properties of methyl thiohypofluorite;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal?
methyl thiohypofluorite;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal has a molecular weight of 188.27 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl thiohypofluorite;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal is sourced from PubChem (CID 142138800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).