3-penta-1,4-dienoxypropane-1-thiol

C8H14OS — CID 59029817

IUPAC3-penta-1,4-dienoxypropane-1-thiol
SMILESC=CCC=COCCCS
InChIInChI=1S/C8H14OS/c1-2-3-4-6-9-7-5-8-10/h2,4,6,10H,1,3,5,7-8H2
InChIKeyJHYBVZVOWZFKNC-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.41
Rot. Bonds6

About 3-penta-1,4-dienoxypropane-1-thiol

3-penta-1,4-dienoxypropane-1-thiol (PubChem CID 59029817) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 3-penta-1,4-dienoxypropane-1-thiol.

Molecular Properties

Compound Name3-penta-1,4-dienoxypropane-1-thiol
PubChem CID59029817
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name3-penta-1,4-dienoxypropane-1-thiol
SMILESC=CCC=COCCCS
InChIInChI=1S/C8H14OS/c1-2-3-4-6-9-7-5-8-10/h2,4,6,10H,1,3,5,7-8H2
InChIKeyJHYBVZVOWZFKNC-UHFFFAOYSA-N
XLogP2.41
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Dihydrothio-pyran
CID 129785048
2,3-Dihydrofuran-2-thiol
CID 18319468
2,3-Dihydrofuran-3-thiol
CID 21401493
1-(2-Ethylsulfanylethoxy)penta-1,4-diene;rutherfordium
CID 59029810
3-Penta-1,4-dienoxypropane-1-thiolate;rutherfordium
CID 59029816
2-Penta-1,4-dienoxyethanethiolate;rutherfordium
CID 59029818
But-3-ene-1-thiol;ethoxyethane
CID 88789442
1-(1-Sulfanylbut-3-enoxy)but-3-ene-1-thiol
CID 88789443
4-(4-Sulfanylbut-1-enoxy)but-3-ene-1-thiol
CID 91112274
3,4-dihydro-2H-pyran-3-thiol
CID 141161068
3-Propoxyprop-2-ene-1-thiol
CID 152392019
3-(3-Sulfanylprop-1-enoxy)prop-2-ene-1-thiol
CID 154368262

Frequently Asked Questions

What is the IUPAC name of 3-penta-1,4-dienoxypropane-1-thiol?
The IUPAC name of 3-penta-1,4-dienoxypropane-1-thiol (CID 59029817) is 3-penta-1,4-dienoxypropane-1-thiol.
What is the SMILES notation for 3-penta-1,4-dienoxypropane-1-thiol?
The canonical SMILES for 3-penta-1,4-dienoxypropane-1-thiol is C=CCC=COCCCS.
What is the InChIKey of 3-penta-1,4-dienoxypropane-1-thiol?
The InChIKey is JHYBVZVOWZFKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-2-3-4-6-9-7-5-8-10/h2,4,6,10H,1,3,5,7-8H2.
What are the key properties of 3-penta-1,4-dienoxypropane-1-thiol?
3-penta-1,4-dienoxypropane-1-thiol has a molecular weight of 158.27 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-penta-1,4-dienoxypropane-1-thiol is sourced from PubChem (CID 59029817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).