3-penta-1,4-dienoxypropane-1-thiolate;rutherfordium

C8H13ORfS- — CID 59029816

IUPAC3-penta-1,4-dienoxypropane-1-thiolate;rutherfordium
SMILESC=CCC=COCCC[S-].[Rf]
InChIInChI=1S/C8H14OS.Rf/c1-2-3-4-6-9-7-5-8-10;/h2,4,6,10H,1,3,5,7-8H2;/p-1
InChIKeyLQTNRPLRPSOKSI-UHFFFAOYSA-M
MW424.26 g/mol
LogP2.03
Rot. Bonds6

About 3-penta-1,4-dienoxypropane-1-thiolate;rutherfordium

3-penta-1,4-dienoxypropane-1-thiolate;rutherfordium (PubChem CID 59029816) has the molecular formula C8H13ORfS- and a molecular weight of 424.26 g/mol. Its IUPAC name is 3-penta-1,4-dienoxypropane-1-thiolate;rutherfordium.

Molecular Properties

Compound Name3-penta-1,4-dienoxypropane-1-thiolate;rutherfordium
PubChem CID59029816
Molecular FormulaC8H13ORfS-
Molecular Weight424.26 g/mol
Exact Mass424.19
IUPAC Name3-penta-1,4-dienoxypropane-1-thiolate;rutherfordium
SMILESC=CCC=COCCC[S-].[Rf]
InChIInChI=1S/C8H14OS.Rf/c1-2-3-4-6-9-7-5-8-10;/h2,4,6,10H,1,3,5,7-8H2;/p-1
InChIKeyLQTNRPLRPSOKSI-UHFFFAOYSA-M
XLogP2.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 52.03
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
1-(2-Ethylsulfanylethoxy)penta-1,4-diene;rutherfordium
CID 59029810
2-Penta-1,4-dienoxyethanethiolate;rutherfordium
CID 59029818
3-(Methyldisulfanyl)-2,3-dihydrofuran
CID 90692983
4-(4-Sulfanylbut-1-enoxy)but-3-ene-1-thiol
CID 91112274
3,4-dihydro-2H-pyran-3-thiol
CID 141161068
3-But-1-enoxypropyl(triethoxy)-lambda4-sulfane
CID 149701370
5-Pent-1-enoxypent-1-ene-1-thiol
CID 175457367
1-(2-Ethylsulfanylethoxy)penta-1,4-diene
CID 59029811
3-Penta-1,4-dienoxypropane-1-thiol
CID 59029817
2-Penta-1,4-dienoxyethanethiol
CID 59029819
CID 154603745
CID 154603745

Frequently Asked Questions

What is the IUPAC name of 3-penta-1,4-dienoxypropane-1-thiolate;rutherfordium?
The IUPAC name of 3-penta-1,4-dienoxypropane-1-thiolate;rutherfordium (CID 59029816) is 3-penta-1,4-dienoxypropane-1-thiolate;rutherfordium.
What is the SMILES notation for 3-penta-1,4-dienoxypropane-1-thiolate;rutherfordium?
The canonical SMILES for 3-penta-1,4-dienoxypropane-1-thiolate;rutherfordium is C=CCC=COCCC[S-].[Rf].
What is the InChIKey of 3-penta-1,4-dienoxypropane-1-thiolate;rutherfordium?
The InChIKey is LQTNRPLRPSOKSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14OS.Rf/c1-2-3-4-6-9-7-5-8-10;/h2,4,6,10H,1,3,5,7-8H2;/p-1.
What are the key properties of 3-penta-1,4-dienoxypropane-1-thiolate;rutherfordium?
3-penta-1,4-dienoxypropane-1-thiolate;rutherfordium has a molecular weight of 424.26 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-penta-1,4-dienoxypropane-1-thiolate;rutherfordium is sourced from PubChem (CID 59029816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).