4-(9-bromononylsulfanyl)oxane

C14H27BrOS — CID 105343478

IUPAC4-(9-bromononylsulfanyl)oxane
SMILESBrCCCCCCCCCSC1CCOCC1
InChIInChI=1S/C14H27BrOS/c15-10-6-4-2-1-3-5-7-13-17-14-8-11-16-12-9-14/h14H,1-13H2
InChIKeyPHMSMBGKUDFNTR-UHFFFAOYSA-N
MW323.34 g/mol
LogP5.02
Rot. Bonds10

About 4-(9-bromononylsulfanyl)oxane

4-(9-bromononylsulfanyl)oxane (PubChem CID 105343478) has the molecular formula C14H27BrOS and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-(9-bromononylsulfanyl)oxane.

Molecular Properties

Compound Name4-(9-bromononylsulfanyl)oxane
PubChem CID105343478
Molecular FormulaC14H27BrOS
Molecular Weight323.34 g/mol
Exact Mass322.10
IUPAC Name4-(9-bromononylsulfanyl)oxane
SMILESBrCCCCCCCCCSC1CCOCC1
InChIInChI=1S/C14H27BrOS/c15-10-6-4-2-1-3-5-7-13-17-14-8-11-16-12-9-14/h14H,1-13H2
InChIKeyPHMSMBGKUDFNTR-UHFFFAOYSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.34
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(9-bromononylsulfanyl)oxane?
The IUPAC name of 4-(9-bromononylsulfanyl)oxane (CID 105343478) is 4-(9-bromononylsulfanyl)oxane.
What is the SMILES notation for 4-(9-bromononylsulfanyl)oxane?
The canonical SMILES for 4-(9-bromononylsulfanyl)oxane is BrCCCCCCCCCSC1CCOCC1.
What is the InChIKey of 4-(9-bromononylsulfanyl)oxane?
The InChIKey is PHMSMBGKUDFNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrOS/c15-10-6-4-2-1-3-5-7-13-17-14-8-11-16-12-9-14/h14H,1-13H2.
What are the key properties of 4-(9-bromononylsulfanyl)oxane?
4-(9-bromononylsulfanyl)oxane has a molecular weight of 323.34 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-bromononylsulfanyl)oxane is sourced from PubChem (CID 105343478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).