1-ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene

C22H44S — CID 54270450

IUPAC1-ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene
SMILESCCSCC=C(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C22H44S/c1-7-23-18-17-22(6)16-10-15-21(5)14-9-13-20(4)12-8-11-19(2)3/h17,19-21H,7-16,18H2,1-6H3
InChIKeyRJSVMPCXJDUEDG-UHFFFAOYSA-N
MW340.66 g/mol
LogP8.12
Rot. Bonds15

About 1-ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene

1-ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene (PubChem CID 54270450) has the molecular formula C22H44S and a molecular weight of 340.66 g/mol. Its IUPAC name is 1-ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene.

Molecular Properties

Compound Name1-ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene
PubChem CID54270450
Molecular FormulaC22H44S
Molecular Weight340.66 g/mol
Exact Mass340.32
IUPAC Name1-ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene
SMILESCCSCC=C(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C22H44S/c1-7-23-18-17-22(6)16-10-15-21(5)14-9-13-20(4)12-8-11-19(2)3/h17,19-21H,7-16,18H2,1-6H3
InChIKeyRJSVMPCXJDUEDG-UHFFFAOYSA-N
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.66
LogP ≤ 58.12
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

(2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene
CID 71727208
2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiirane
CID 5467353
1-Isopropyl-4-methyl-3,4-bis(methylthio)-1-cyclohexene
CID 375769
4-(1-Fluoro-2-methylprop-1-enyl)-3-methyl-8-propylsulfanyloct-1-ene
CID 166651444
(E)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol
CID 11324432
(E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene
CID 135231893
1-methyl-4-[(5E)-6-methyl-7,7-bis(methylsulfanyl)hepta-1,5-dien-2-yl]cyclohexene
CID 12453920
1-Butyl-2-butylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
CID 12627278
5-Isopropenyl-2-methyl-3-octylthiocyclohex-1-ene
CID 129819327
2-Methyl-5-isopropenyl-1,3-bis-(allylthio)cyclohex-1-ene
CID 129820351
(2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane
CID 134945755
Germacrene A, 9-(methylthio)-
CID 5362634

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene?
The IUPAC name of 1-ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene (CID 54270450) is 1-ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene.
What is the SMILES notation for 1-ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene?
The canonical SMILES for 1-ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene is CCSCC=C(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 1-ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene?
The InChIKey is RJSVMPCXJDUEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44S/c1-7-23-18-17-22(6)16-10-15-21(5)14-9-13-20(4)12-8-11-19(2)3/h17,19-21H,7-16,18H2,1-6H3.
What are the key properties of 1-ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene?
1-ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene has a molecular weight of 340.66 g/mol, XLogP of 8.12, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene is sourced from PubChem (CID 54270450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).