1-(6-bromohexoxysulfanyloxy)-1-heptylsulfanyloctane

C21H43BrO2S2 — CID 170743171

IUPAC1-(6-bromohexoxysulfanyloxy)-1-heptylsulfanyloctane
SMILESCCCCCCCSC(CCCCCCC)OSOCCCCCCBr
InChIInChI=1S/C21H43BrO2S2/c1-3-5-7-9-13-17-21(25-20-16-12-8-6-4-2)24-26-23-19-15-11-10-14-18-22/h21H,3-20H2,1-2H3
InChIKeyGVPRCPKUQBNJND-UHFFFAOYSA-N
MW471.61 g/mol
LogP8.93
Rot. Bonds22

About 1-(6-bromohexoxysulfanyloxy)-1-heptylsulfanyloctane

1-(6-bromohexoxysulfanyloxy)-1-heptylsulfanyloctane (PubChem CID 170743171) has the molecular formula C21H43BrO2S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 1-(6-bromohexoxysulfanyloxy)-1-heptylsulfanyloctane.

Molecular Properties

Compound Name1-(6-bromohexoxysulfanyloxy)-1-heptylsulfanyloctane
PubChem CID170743171
Molecular FormulaC21H43BrO2S2
Molecular Weight471.61 g/mol
Exact Mass470.19
IUPAC Name1-(6-bromohexoxysulfanyloxy)-1-heptylsulfanyloctane
SMILESCCCCCCCSC(CCCCCCC)OSOCCCCCCBr
InChIInChI=1S/C21H43BrO2S2/c1-3-5-7-9-13-17-21(25-20-16-12-8-6-4-2)24-26-23-19-15-11-10-14-18-22/h21H,3-20H2,1-2H3
InChIKeyGVPRCPKUQBNJND-UHFFFAOYSA-N
XLogP8.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-Bromohexoxy-(1-heptylsulfanyloctoxy)-dimethylsilane
CID 170743167
6-Bromohexoxy-dimethyl-(1-octylsulfanyloctoxy)silane
CID 170743170

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromohexoxysulfanyloxy)-1-heptylsulfanyloctane?
The IUPAC name of 1-(6-bromohexoxysulfanyloxy)-1-heptylsulfanyloctane (CID 170743171) is 1-(6-bromohexoxysulfanyloxy)-1-heptylsulfanyloctane.
What is the SMILES notation for 1-(6-bromohexoxysulfanyloxy)-1-heptylsulfanyloctane?
The canonical SMILES for 1-(6-bromohexoxysulfanyloxy)-1-heptylsulfanyloctane is CCCCCCCSC(CCCCCCC)OSOCCCCCCBr.
What is the InChIKey of 1-(6-bromohexoxysulfanyloxy)-1-heptylsulfanyloctane?
The InChIKey is GVPRCPKUQBNJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43BrO2S2/c1-3-5-7-9-13-17-21(25-20-16-12-8-6-4-2)24-26-23-19-15-11-10-14-18-22/h21H,3-20H2,1-2H3.
What are the key properties of 1-(6-bromohexoxysulfanyloxy)-1-heptylsulfanyloctane?
1-(6-bromohexoxysulfanyloxy)-1-heptylsulfanyloctane has a molecular weight of 471.61 g/mol, XLogP of 8.93, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromohexoxysulfanyloxy)-1-heptylsulfanyloctane is sourced from PubChem (CID 170743171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).