2-penta-1,4-dienoxyethanethiolate;rutherfordium

C7H11ORfS- — CID 59029818

IUPAC2-penta-1,4-dienoxyethanethiolate;rutherfordium
SMILESC=CCC=COCC[S-].[Rf]
InChIInChI=1S/C7H12OS.Rf/c1-2-3-4-5-8-6-7-9;/h2,4-5,9H,1,3,6-7H2;/p-1
InChIKeyQNRVMEKGOUBHBI-UHFFFAOYSA-M
MW410.23 g/mol
LogP1.64
Rot. Bonds5

About 2-penta-1,4-dienoxyethanethiolate;rutherfordium

2-penta-1,4-dienoxyethanethiolate;rutherfordium (PubChem CID 59029818) has the molecular formula C7H11ORfS- and a molecular weight of 410.23 g/mol. Its IUPAC name is 2-penta-1,4-dienoxyethanethiolate;rutherfordium.

Molecular Properties

Compound Name2-penta-1,4-dienoxyethanethiolate;rutherfordium
PubChem CID59029818
Molecular FormulaC7H11ORfS-
Molecular Weight410.23 g/mol
Exact Mass410.18
IUPAC Name2-penta-1,4-dienoxyethanethiolate;rutherfordium
SMILESC=CCC=COCC[S-].[Rf]
InChIInChI=1S/C7H12OS.Rf/c1-2-3-4-5-8-6-7-9;/h2,4-5,9H,1,3,6-7H2;/p-1
InChIKeyQNRVMEKGOUBHBI-UHFFFAOYSA-M
XLogP1.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
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_1', 'substructure': 'N/A'}

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Related Compounds

Dihydrothio-pyran
CID 129785048
Butenyl thioacetate
CID 54012499
Ethoxyvinylthiirane
CID 129793083
2,3,5,6-Tetrahydro-1,4-oxathiocine
CID 129879427
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
3-(Methyldisulfanyl)-2,3-dihydrofuran
CID 90692983
4-(4-Sulfanylbut-1-enoxy)but-3-ene-1-thiol
CID 91112274
3-Ethenoxyprop-2-enethial
CID 91124600
3-Methylsulfanyl-2,3-dihydrofuran
CID 123921746

Frequently Asked Questions

What is the IUPAC name of 2-penta-1,4-dienoxyethanethiolate;rutherfordium?
The IUPAC name of 2-penta-1,4-dienoxyethanethiolate;rutherfordium (CID 59029818) is 2-penta-1,4-dienoxyethanethiolate;rutherfordium.
What is the SMILES notation for 2-penta-1,4-dienoxyethanethiolate;rutherfordium?
The canonical SMILES for 2-penta-1,4-dienoxyethanethiolate;rutherfordium is C=CCC=COCC[S-].[Rf].
What is the InChIKey of 2-penta-1,4-dienoxyethanethiolate;rutherfordium?
The InChIKey is QNRVMEKGOUBHBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12OS.Rf/c1-2-3-4-5-8-6-7-9;/h2,4-5,9H,1,3,6-7H2;/p-1.
What are the key properties of 2-penta-1,4-dienoxyethanethiolate;rutherfordium?
2-penta-1,4-dienoxyethanethiolate;rutherfordium has a molecular weight of 410.23 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-penta-1,4-dienoxyethanethiolate;rutherfordium is sourced from PubChem (CID 59029818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).