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

C18H31BrS — CID 71498344

IUPAC(2E,6E)-1-(3-bromopropylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCCBr
InChIInChI=1S/C18H31BrS/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-15-20-14-7-13-19/h8,10,12H,5-7,9,11,13-15H2,1-4H3/b17-10+,18-12+
InChIKeyQAEVPDYXAJFCOY-VZRGJMDUSA-N
MW359.42 g/mol
LogP6.92
Rot. Bonds11

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

(2E,6E)-1-(3-bromopropylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene (PubChem CID 71498344) has the molecular formula C18H31BrS and a molecular weight of 359.42 g/mol. Its IUPAC name is (2E,6E)-1-(3-bromopropylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene.

Molecular Properties

Compound Name(2E,6E)-1-(3-bromopropylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
PubChem CID71498344
Molecular FormulaC18H31BrS
Molecular Weight359.42 g/mol
Exact Mass358.13
IUPAC Name(2E,6E)-1-(3-bromopropylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCCBr
InChIInChI=1S/C18H31BrS/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-15-20-14-7-13-19/h8,10,12H,5-7,9,11,13-15H2,1-4H3/b17-10+,18-12+
InChIKeyQAEVPDYXAJFCOY-VZRGJMDUSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.42
LogP ≤ 56.92
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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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-1-(3-bromopropylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene?
The IUPAC name of (2E,6E)-1-(3-bromopropylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene (CID 71498344) is (2E,6E)-1-(3-bromopropylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene.
What is the SMILES notation for (2E,6E)-1-(3-bromopropylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene?
The canonical SMILES for (2E,6E)-1-(3-bromopropylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCCBr.
What is the InChIKey of (2E,6E)-1-(3-bromopropylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene?
The InChIKey is QAEVPDYXAJFCOY-VZRGJMDUSA-N. The full InChI is InChI=1S/C18H31BrS/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-15-20-14-7-13-19/h8,10,12H,5-7,9,11,13-15H2,1-4H3/b17-10+,18-12+.
What are the key properties of (2E,6E)-1-(3-bromopropylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene?
(2E,6E)-1-(3-bromopropylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene has a molecular weight of 359.42 g/mol, XLogP of 6.92, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-1-(3-bromopropylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene is sourced from PubChem (CID 71498344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).