lithium (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiolate

C12H23LiSSe — CID 134873312

IUPAClithium (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiolate
SMILESCCCCCC/C=C(\[S-])[Se]CC(C)C.[Li+]
InChIInChI=1S/C12H24SSe.Li/c1-4-5-6-7-8-9-12(13)14-10-11(2)3;/h9,11,13H,4-8,10H2,1-3H3;/q;+1/p-1/b12-9+;
InChIKeyZKERVUIDWRDDGF-NBYYMMLRSA-M
MW285.28 g/mol
LogP1.13
Rot. Bonds8

About lithium (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiolate

lithium (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiolate (PubChem CID 134873312) has the molecular formula C12H23LiSSe and a molecular weight of 285.28 g/mol. Its IUPAC name is lithium (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiolate.

Molecular Properties

Compound Namelithium (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiolate
PubChem CID134873312
Molecular FormulaC12H23LiSSe
Molecular Weight285.28 g/mol
Exact Mass286.08
IUPAC Namelithium (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiolate
SMILESCCCCCC/C=C(\[S-])[Se]CC(C)C.[Li+]
InChIInChI=1S/C12H24SSe.Li/c1-4-5-6-7-8-9-12(13)14-10-11(2)3;/h9,11,13H,4-8,10H2,1-3H3;/q;+1/p-1/b12-9+;
InChIKeyZKERVUIDWRDDGF-NBYYMMLRSA-M
XLogP1.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

lithium (Z)-2-cyclohexyl-1-(2-methylpropylselanyl)ethenethiolate
CID 134873087
lithium (Z)-1-(2-methylpropylselanyl)oct-1-ene-1-thiolate
CID 134873122
lithium (E)-1-methylselanyloct-1-ene-1-thiolate
CID 134873125
lithium (Z)-1-methylselanyloct-1-ene-1-thiolate
CID 134873338
lithium (E)-2-cyclohexyl-1-(2-methylpropylselanyl)ethenethiolate
CID 134893980
(Z)-1-(2-methylpropylselanyl)-1-methylsulfanyloct-1-ene
CID 134923144
(E)-1-(2-methylpropylselanyl)-1-methylsulfanyloct-1-ene
CID 134988800
(Z)-1-(2-methylpropylselanyl)oct-1-ene-1-thiol
CID 134873123
(E)-1-methylselanyloct-1-ene-1-thiol
CID 134873126
(E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiol
CID 134873313
(Z)-1-methylselanyloct-1-ene-1-thiol
CID 134873339

Frequently Asked Questions

What is the IUPAC name of lithium (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiolate?
The IUPAC name of lithium (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiolate (CID 134873312) is lithium (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiolate.
What is the SMILES notation for lithium (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiolate?
The canonical SMILES for lithium (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiolate is CCCCCC/C=C(\[S-])[Se]CC(C)C.[Li+].
What is the InChIKey of lithium (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiolate?
The InChIKey is ZKERVUIDWRDDGF-NBYYMMLRSA-M. The full InChI is InChI=1S/C12H24SSe.Li/c1-4-5-6-7-8-9-12(13)14-10-11(2)3;/h9,11,13H,4-8,10H2,1-3H3;/q;+1/p-1/b12-9+;.
What are the key properties of lithium (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiolate?
lithium (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiolate has a molecular weight of 285.28 g/mol, XLogP of 1.13, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiolate is sourced from PubChem (CID 134873312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).