2-prop-2-enylhexanethial

C9H16S — CID 173395194

IUPAC2-prop-2-enylhexanethial
SMILESC=CCC(C=S)CCCC
InChIInChI=1S/C9H16S/c1-3-5-7-9(8-10)6-4-2/h4,8-9H,2-3,5-7H2,1H3
InChIKeyIPOJJPYOQHDCMK-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.37
Rot. Bonds6

About 2-prop-2-enylhexanethial

2-prop-2-enylhexanethial (PubChem CID 173395194) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 2-prop-2-enylhexanethial.

Molecular Properties

Compound Name2-prop-2-enylhexanethial
PubChem CID173395194
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name2-prop-2-enylhexanethial
SMILESC=CCC(C=S)CCCC
InChIInChI=1S/C9H16S/c1-3-5-7-9(8-10)6-4-2/h4,8-9H,2-3,5-7H2,1H3
InChIKeyIPOJJPYOQHDCMK-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-methylsulfanylethenyl]cyclohexane
CID 134986023
2-Butyl-4-pentenethiol
CID 129783071
[(Z)-2-methylsulfanylethenyl]cyclohexane
CID 134933564
3-Ethenyloctane-1-thiol
CID 12400865
2,4,6-Trimethyloct-7-ene-1-thiol
CID 20298660
3,4-Bis(ethenyl)hexane-2,5-dithiol
CID 20581910
3-Ethyl-2-propyl-2,3-dihydrothiophene
CID 53699979
(7Z)-2,3-dimethyl-3,4,5,6-tetrahydro-2H-thiocine
CID 58293733
(Z)-6-methyl-1-propan-2-ylsulfanylhept-1-ene
CID 59855724
10-Methylundec-1-ene-1-thiol
CID 87708620
2,3-Dimethylhex-5-ene-1-thiol
CID 88878108
(Z)-6-methyl-1-methylsulfanylhept-1-ene
CID 89045625

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylhexanethial?
The IUPAC name of 2-prop-2-enylhexanethial (CID 173395194) is 2-prop-2-enylhexanethial.
What is the SMILES notation for 2-prop-2-enylhexanethial?
The canonical SMILES for 2-prop-2-enylhexanethial is C=CCC(C=S)CCCC.
What is the InChIKey of 2-prop-2-enylhexanethial?
The InChIKey is IPOJJPYOQHDCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-3-5-7-9(8-10)6-4-2/h4,8-9H,2-3,5-7H2,1H3.
What are the key properties of 2-prop-2-enylhexanethial?
2-prop-2-enylhexanethial has a molecular weight of 156.29 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylhexanethial is sourced from PubChem (CID 173395194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).