ethyl-(4-ethylhex-5-enylidene)-methyl-λ4-sulfane

C11H22S — CID 91360372

IUPACethyl-(4-ethylhex-5-enylidene)-methyl-λ4-sulfane
SMILESC=CC(CC)CCC=S(C)CC
InChIInChI=1S/C11H22S/c1-5-11(6-2)9-8-10-12(4)7-3/h5,10-11H,1,6-9H2,2-4H3
InChIKeyJAXQPAZOXYVKDX-UHFFFAOYSA-N
MW186.36 g/mol
LogP3.70
Rot. Bonds6

About ethyl-(4-ethylhex-5-enylidene)-methyl-λ4-sulfane

ethyl-(4-ethylhex-5-enylidene)-methyl-λ4-sulfane (PubChem CID 91360372) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is ethyl-(4-ethylhex-5-enylidene)-methyl-λ4-sulfane.

Molecular Properties

Compound Nameethyl-(4-ethylhex-5-enylidene)-methyl-λ4-sulfane
PubChem CID91360372
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Nameethyl-(4-ethylhex-5-enylidene)-methyl-λ4-sulfane
SMILESC=CC(CC)CCC=S(C)CC
InChIInChI=1S/C11H22S/c1-5-11(6-2)9-8-10-12(4)7-3/h5,10-11H,1,6-9H2,2-4H3
InChIKeyJAXQPAZOXYVKDX-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Frequently Asked Questions

What is the IUPAC name of ethyl-(4-ethylhex-5-enylidene)-methyl-λ4-sulfane?
The IUPAC name of ethyl-(4-ethylhex-5-enylidene)-methyl-λ4-sulfane (CID 91360372) is ethyl-(4-ethylhex-5-enylidene)-methyl-λ4-sulfane.
What is the SMILES notation for ethyl-(4-ethylhex-5-enylidene)-methyl-λ4-sulfane?
The canonical SMILES for ethyl-(4-ethylhex-5-enylidene)-methyl-λ4-sulfane is C=CC(CC)CCC=S(C)CC.
What is the InChIKey of ethyl-(4-ethylhex-5-enylidene)-methyl-λ4-sulfane?
The InChIKey is JAXQPAZOXYVKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S/c1-5-11(6-2)9-8-10-12(4)7-3/h5,10-11H,1,6-9H2,2-4H3.
What are the key properties of ethyl-(4-ethylhex-5-enylidene)-methyl-λ4-sulfane?
ethyl-(4-ethylhex-5-enylidene)-methyl-λ4-sulfane has a molecular weight of 186.36 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(4-ethylhex-5-enylidene)-methyl-λ4-sulfane is sourced from PubChem (CID 91360372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).