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

C17H29BrS — CID 71498387

IUPAC(2E,6E)-1-(2-bromoethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCBr
InChIInChI=1S/C17H29BrS/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-13-19-14-12-18/h7,9,11H,5-6,8,10,12-14H2,1-4H3/b16-9+,17-11+
InChIKeyQBIYBYFULYDMII-BTMZFSHUSA-N
MW345.39 g/mol
LogP6.53
Rot. Bonds10

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

(2E,6E)-1-(2-bromoethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene (PubChem CID 71498387) has the molecular formula C17H29BrS and a molecular weight of 345.39 g/mol. Its IUPAC name is (2E,6E)-1-(2-bromoethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene.

Molecular Properties

Compound Name(2E,6E)-1-(2-bromoethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
PubChem CID71498387
Molecular FormulaC17H29BrS
Molecular Weight345.39 g/mol
Exact Mass344.12
IUPAC Name(2E,6E)-1-(2-bromoethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCBr
InChIInChI=1S/C17H29BrS/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-13-19-14-12-18/h7,9,11H,5-6,8,10,12-14H2,1-4H3/b16-9+,17-11+
InChIKeyQBIYBYFULYDMII-BTMZFSHUSA-N
XLogP6.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.39
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
CID 88970906
(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
(6Z)-1-bromo-3,7,11-trimethyldodeca-2,6,10-triene
CID 88841659
(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
26-bromo-2,6,10,15,19,23-hexamethylhexacosa-2,6,10,14,18,22-hexaene
CID 162298741
ethane;(6E,10Z)-2,6,10-trimethyldodeca-2,6,10-triene
CID 143275958
1-bromo-2,6,10-trimethylundeca-1,5,9-triene
CID 86044295
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-1-(2-bromoethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene?
The IUPAC name of (2E,6E)-1-(2-bromoethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene (CID 71498387) is (2E,6E)-1-(2-bromoethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene.
What is the SMILES notation for (2E,6E)-1-(2-bromoethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene?
The canonical SMILES for (2E,6E)-1-(2-bromoethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCBr.
What is the InChIKey of (2E,6E)-1-(2-bromoethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene?
The InChIKey is QBIYBYFULYDMII-BTMZFSHUSA-N. The full InChI is InChI=1S/C17H29BrS/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-13-19-14-12-18/h7,9,11H,5-6,8,10,12-14H2,1-4H3/b16-9+,17-11+.
What are the key properties of (2E,6E)-1-(2-bromoethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene?
(2E,6E)-1-(2-bromoethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene has a molecular weight of 345.39 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-1-(2-bromoethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene is sourced from PubChem (CID 71498387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).