1-(9-bromononoxy)octan-1-ol;hexane-1-thiol

C23H49BrO2S — CID 170743019

IUPAC1-(9-bromononoxy)octan-1-ol;hexane-1-thiol
SMILESCCCCCCCC(O)OCCCCCCCCCBr.CCCCCCS
InChIInChI=1S/C17H35BrO2.C6H14S/c1-2-3-4-8-11-14-17(19)20-16-13-10-7-5-6-9-12-15-18;1-2-3-4-5-6-7/h17,19H,2-16H2,1H3;7H,2-6H2,1H3
InChIKeyDLAUEWGPIXEDPZ-UHFFFAOYSA-N
MW469.61 g/mol
LogP8.30
Rot. Bonds20

About 1-(9-bromononoxy)octan-1-ol;hexane-1-thiol

1-(9-bromononoxy)octan-1-ol;hexane-1-thiol (PubChem CID 170743019) has the molecular formula C23H49BrO2S and a molecular weight of 469.61 g/mol. Its IUPAC name is 1-(9-bromononoxy)octan-1-ol;hexane-1-thiol.

Molecular Properties

Compound Name1-(9-bromononoxy)octan-1-ol;hexane-1-thiol
PubChem CID170743019
Molecular FormulaC23H49BrO2S
Molecular Weight469.61 g/mol
Exact Mass468.26
IUPAC Name1-(9-bromononoxy)octan-1-ol;hexane-1-thiol
SMILESCCCCCCCC(O)OCCCCCCCCCBr.CCCCCCS
InChIInChI=1S/C17H35BrO2.C6H14S/c1-2-3-4-8-11-14-17(19)20-16-13-10-7-5-6-9-12-15-18;1-2-3-4-5-6-7/h17,19H,2-16H2,1H3;7H,2-6H2,1H3
InChIKeyDLAUEWGPIXEDPZ-UHFFFAOYSA-N
XLogP8.30
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(6-bromohexoxy)-5-methyloctan-1-ol
CID 170743243
1-dodecoxy-3-sulfanylpropan-1-ol
CID 170259722
1-undecoxybutan-1-ol
CID 139971924
1-icosoxybutane-1,4-diol
CID 175387447
1-(7-bromo-1-octoxyheptoxy)octane
CID 146464261
10-bromo-1,1-di(nonoxy)decane
CID 146509943
1-(2-heptadecoxyethoxy)hexadecan-1-ol
CID 164522855
1-(4-hexoxybutoxy)butan-1-ol
CID 141002472
1-butoxyoctane-1,8-diol
CID 87774765
19-[5-(5-bromopentoxy)pentadecyl]heptatriacontane
CID 177291631
1-heptoxypropan-1-ol
CID 19598529
1-undecoxypropan-1-ol
CID 139971923

Frequently Asked Questions

What is the IUPAC name of 1-(9-bromononoxy)octan-1-ol;hexane-1-thiol?
The IUPAC name of 1-(9-bromononoxy)octan-1-ol;hexane-1-thiol (CID 170743019) is 1-(9-bromononoxy)octan-1-ol;hexane-1-thiol.
What is the SMILES notation for 1-(9-bromononoxy)octan-1-ol;hexane-1-thiol?
The canonical SMILES for 1-(9-bromononoxy)octan-1-ol;hexane-1-thiol is CCCCCCCC(O)OCCCCCCCCCBr.CCCCCCS.
What is the InChIKey of 1-(9-bromononoxy)octan-1-ol;hexane-1-thiol?
The InChIKey is DLAUEWGPIXEDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35BrO2.C6H14S/c1-2-3-4-8-11-14-17(19)20-16-13-10-7-5-6-9-12-15-18;1-2-3-4-5-6-7/h17,19H,2-16H2,1H3;7H,2-6H2,1H3.
What are the key properties of 1-(9-bromononoxy)octan-1-ol;hexane-1-thiol?
1-(9-bromononoxy)octan-1-ol;hexane-1-thiol has a molecular weight of 469.61 g/mol, XLogP of 8.30, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-bromononoxy)octan-1-ol;hexane-1-thiol is sourced from PubChem (CID 170743019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).