8-ethyl-1-(3-ethylhexylsulfanyl)-5-methylideneundecane

C22H44S — CID 138633501

IUPAC8-ethyl-1-(3-ethylhexylsulfanyl)-5-methylideneundecane
SMILESC=C(CCCCSCCC(CC)CCC)CCC(CC)CCC
InChIInChI=1S/C22H44S/c1-6-12-21(8-3)16-15-20(5)14-10-11-18-23-19-17-22(9-4)13-7-2/h21-22H,5-19H2,1-4H3
InChIKeyIAIXBZZGWMHROG-UHFFFAOYSA-N
MW340.66 g/mol
LogP8.27
Rot. Bonds17

About 8-ethyl-1-(3-ethylhexylsulfanyl)-5-methylideneundecane

8-ethyl-1-(3-ethylhexylsulfanyl)-5-methylideneundecane (PubChem CID 138633501) has the molecular formula C22H44S and a molecular weight of 340.66 g/mol. Its IUPAC name is 8-ethyl-1-(3-ethylhexylsulfanyl)-5-methylideneundecane.

Molecular Properties

Compound Name8-ethyl-1-(3-ethylhexylsulfanyl)-5-methylideneundecane
PubChem CID138633501
Molecular FormulaC22H44S
Molecular Weight340.66 g/mol
Exact Mass340.32
IUPAC Name8-ethyl-1-(3-ethylhexylsulfanyl)-5-methylideneundecane
SMILESC=C(CCCCSCCC(CC)CCC)CCC(CC)CCC
InChIInChI=1S/C22H44S/c1-6-12-21(8-3)16-15-20(5)14-10-11-18-23-19-17-22(9-4)13-7-2/h21-22H,5-19H2,1-4H3
InChIKeyIAIXBZZGWMHROG-UHFFFAOYSA-N
XLogP8.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.66
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-Methylene-4-(4-(methylthio)butyl)-1-thiaspiro[4.11]hexadecane
CID 380706
(E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene
CID 135231893
5-Isopropenyl-2-methyl-3-octylthiocyclohex-1-ene
CID 129819327
1-Butylsulfanyl-2-cyclohexyl-4-methylpent-4-ene-1-selone
CID 134923182
2-Cyclohexyl-4-methyl-1-(2-methylpropylsulfanyl)pent-4-ene-1-selone
CID 134986849
(4S,5S)-4-methyl-5-methylsulfanylnon-1-ene
CID 135060143
2-Methyl-2-(2-methylprop-1-enylsulfanyl)undecane
CID 19688836
1-Methyl-4-(3-methylbut-3-enyl)thian-1-ium
CID 20664953
3-Ethyl-5-methylidenethiepane
CID 53782997
3,7,11,15-Tetramethyl-1-methylsulfanylhexadec-2-ene
CID 53784267
3-Butyl-5-methylidenethiepane
CID 53820002
5-Methylidene-3-(2-methylpropyl)thiepane
CID 54055854

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-1-(3-ethylhexylsulfanyl)-5-methylideneundecane?
The IUPAC name of 8-ethyl-1-(3-ethylhexylsulfanyl)-5-methylideneundecane (CID 138633501) is 8-ethyl-1-(3-ethylhexylsulfanyl)-5-methylideneundecane.
What is the SMILES notation for 8-ethyl-1-(3-ethylhexylsulfanyl)-5-methylideneundecane?
The canonical SMILES for 8-ethyl-1-(3-ethylhexylsulfanyl)-5-methylideneundecane is C=C(CCCCSCCC(CC)CCC)CCC(CC)CCC.
What is the InChIKey of 8-ethyl-1-(3-ethylhexylsulfanyl)-5-methylideneundecane?
The InChIKey is IAIXBZZGWMHROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44S/c1-6-12-21(8-3)16-15-20(5)14-10-11-18-23-19-17-22(9-4)13-7-2/h21-22H,5-19H2,1-4H3.
What are the key properties of 8-ethyl-1-(3-ethylhexylsulfanyl)-5-methylideneundecane?
8-ethyl-1-(3-ethylhexylsulfanyl)-5-methylideneundecane has a molecular weight of 340.66 g/mol, XLogP of 8.27, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-1-(3-ethylhexylsulfanyl)-5-methylideneundecane is sourced from PubChem (CID 138633501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).