(2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene

C19H34O2S2 — CID 88970906

IUPAC(2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
SMILESCCS(=O)(=O)CCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H34O2S2/c1-6-23(20,21)16-15-22-14-13-19(5)12-8-11-18(4)10-7-9-17(2)3/h9,11,13H,6-8,10,12,14-16H2,1-5H3/b18-11+,19-13+
InChIKeyYQKVUWFUTLEOBJ-NWLVNBMCSA-N
MW358.61 g/mol
LogP5.57
Rot. Bonds12

About (2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene

(2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene (PubChem CID 88970906) has the molecular formula C19H34O2S2 and a molecular weight of 358.61 g/mol. Its IUPAC name is (2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene.

Molecular Properties

Compound Name(2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
PubChem CID88970906
Molecular FormulaC19H34O2S2
Molecular Weight358.61 g/mol
Exact Mass358.20
IUPAC Name(2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
SMILESCCS(=O)(=O)CCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H34O2S2/c1-6-23(20,21)16-15-22-14-13-19(5)12-8-11-18(4)10-7-9-17(2)3/h9,11,13H,6-8,10,12,14-16H2,1-5H3/b18-11+,19-13+
InChIKeyYQKVUWFUTLEOBJ-NWLVNBMCSA-N
XLogP5.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1-(2-bromoethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
CID 71498387
(2E,6E)-3,7,11-trimethyl-1-(3-methylbutylsulfanyl)dodeca-2,6,10-triene
CID 144519189
1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one
CID 21189503
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
(6E,10E,14E,18E)-2,6,11,15,19-pentamethylhenicosa-2,6,10,14,18-pentaene
CID 91751137
(6E)-9-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-2,6-dimethylnona-2,6-diene
CID 102166246
(2R)-2-(octylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 54582549
(2R)-2-azaniumyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
CID 46926172

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene?
The IUPAC name of (2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene (CID 88970906) is (2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene.
What is the SMILES notation for (2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene?
The canonical SMILES for (2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene is CCS(=O)(=O)CCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene?
The InChIKey is YQKVUWFUTLEOBJ-NWLVNBMCSA-N. The full InChI is InChI=1S/C19H34O2S2/c1-6-23(20,21)16-15-22-14-13-19(5)12-8-11-18(4)10-7-9-17(2)3/h9,11,13H,6-8,10,12,14-16H2,1-5H3/b18-11+,19-13+.
What are the key properties of (2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene?
(2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene has a molecular weight of 358.61 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene is sourced from PubChem (CID 88970906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).