hex-5-enethial

C6H10S — CID 18972697

IUPAChex-5-enethial
SMILESC=CCCCC=S
InChIInChI=1S/C6H10S/c1-2-3-4-5-6-7/h2,6H,1,3-5H2
InChIKeyWUWUNBDOKNKXBE-UHFFFAOYSA-N
MW114.21 g/mol
LogP2.34
Rot. Bonds4

About hex-5-enethial

hex-5-enethial (PubChem CID 18972697) has the molecular formula C6H10S and a molecular weight of 114.21 g/mol. Its IUPAC name is hex-5-enethial.

Molecular Properties

Compound Namehex-5-enethial
PubChem CID18972697
Molecular FormulaC6H10S
Molecular Weight114.21 g/mol
Exact Mass114.05
IUPAC Namehex-5-enethial
SMILESC=CCCCC=S
InChIInChI=1S/C6H10S/c1-2-3-4-5-6-7/h2,6H,1,3-5H2
InChIKeyWUWUNBDOKNKXBE-UHFFFAOYSA-N
XLogP2.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hex-5-enethial?
The IUPAC name of hex-5-enethial (CID 18972697) is hex-5-enethial.
What is the SMILES notation for hex-5-enethial?
The canonical SMILES for hex-5-enethial is C=CCCCC=S.
What is the InChIKey of hex-5-enethial?
The InChIKey is WUWUNBDOKNKXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S/c1-2-3-4-5-6-7/h2,6H,1,3-5H2.
What are the key properties of hex-5-enethial?
hex-5-enethial has a molecular weight of 114.21 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enethial is sourced from PubChem (CID 18972697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).