hex-2-ynethial

C6H8S — CID 56991386

IUPAChex-2-ynethial
SMILESCCCC#CC=S
InChIInChI=1S/C6H8S/c1-2-3-4-5-6-7/h6H,2-3H2,1H3
InChIKeyZALWUTVACMFZIJ-UHFFFAOYSA-N
MW112.20 g/mol
LogP1.79
Rot. Bonds1

About hex-2-ynethial

hex-2-ynethial (PubChem CID 56991386) has the molecular formula C6H8S and a molecular weight of 112.20 g/mol. Its IUPAC name is hex-2-ynethial.

Molecular Properties

Compound Namehex-2-ynethial
PubChem CID56991386
Molecular FormulaC6H8S
Molecular Weight112.20 g/mol
Exact Mass112.03
IUPAC Namehex-2-ynethial
SMILESCCCC#CC=S
InChIInChI=1S/C6H8S/c1-2-3-4-5-6-7/h6H,2-3H2,1H3
InChIKeyZALWUTVACMFZIJ-UHFFFAOYSA-N
XLogP1.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.20
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-oct-2-en-4-yne
CID 5367022
dec-4-en-6-yne
CID 556417
(Z)-oct-2-en-4-yn-1-ol;(E)-oct-2-en-4-yn-1-ol
CID 44889177
benzene;carbon monoxide;chromium;oct-4-yne
CID 134898914
carbon monoxide;cobalt;cobalt(2+);methanone;oct-4-yne
CID 164672549
lithium hex-2-yne
CID 71319787
1-chlorohept-3-yne
CID 11434969
tetradeca-4,9-diyne
CID 173328648
bis(pent-1-ynyl)phosphane
CID 21096758
[dimethyl(pent-1-ynyl)silyl]oxy-dimethyl-pent-1-ynylsilane
CID 156633115
(E)-dec-2-en-4,6-diyn-1-ol
CID 5318913
(Z)-tetradec-6-en-4,8-diyn-1-ol
CID 100971906

Frequently Asked Questions

What is the IUPAC name of hex-2-ynethial?
The IUPAC name of hex-2-ynethial (CID 56991386) is hex-2-ynethial.
What is the SMILES notation for hex-2-ynethial?
The canonical SMILES for hex-2-ynethial is CCCC#CC=S.
What is the InChIKey of hex-2-ynethial?
The InChIKey is ZALWUTVACMFZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8S/c1-2-3-4-5-6-7/h6H,2-3H2,1H3.
What are the key properties of hex-2-ynethial?
hex-2-ynethial has a molecular weight of 112.20 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-2-ynethial is sourced from PubChem (CID 56991386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).