3-(9-bromononylsulfanyl)-2-methyloxolane

C14H27BrOS — CID 107746832

IUPAC3-(9-bromononylsulfanyl)-2-methyloxolane
SMILESCC1OCCC1SCCCCCCCCCBr
InChIInChI=1S/C14H27BrOS/c1-13-14(9-11-16-13)17-12-8-6-4-2-3-5-7-10-15/h13-14H,2-12H2,1H3
InChIKeyXVLXLUGXDHNMQX-UHFFFAOYSA-N
MW323.34 g/mol
LogP5.02
Rot. Bonds10

About 3-(9-bromononylsulfanyl)-2-methyloxolane

3-(9-bromononylsulfanyl)-2-methyloxolane (PubChem CID 107746832) has the molecular formula C14H27BrOS and a molecular weight of 323.34 g/mol. Its IUPAC name is 3-(9-bromononylsulfanyl)-2-methyloxolane.

Molecular Properties

Compound Name3-(9-bromononylsulfanyl)-2-methyloxolane
PubChem CID107746832
Molecular FormulaC14H27BrOS
Molecular Weight323.34 g/mol
Exact Mass322.10
IUPAC Name3-(9-bromononylsulfanyl)-2-methyloxolane
SMILESCC1OCCC1SCCCCCCCCCBr
InChIInChI=1S/C14H27BrOS/c1-13-14(9-11-16-13)17-12-8-6-4-2-3-5-7-10-15/h13-14H,2-12H2,1H3
InChIKeyXVLXLUGXDHNMQX-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 3-(9-bromononylsulfanyl)-2-methyloxolane?
The IUPAC name of 3-(9-bromononylsulfanyl)-2-methyloxolane (CID 107746832) is 3-(9-bromononylsulfanyl)-2-methyloxolane.
What is the SMILES notation for 3-(9-bromononylsulfanyl)-2-methyloxolane?
The canonical SMILES for 3-(9-bromononylsulfanyl)-2-methyloxolane is CC1OCCC1SCCCCCCCCCBr.
What is the InChIKey of 3-(9-bromononylsulfanyl)-2-methyloxolane?
The InChIKey is XVLXLUGXDHNMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrOS/c1-13-14(9-11-16-13)17-12-8-6-4-2-3-5-7-10-15/h13-14H,2-12H2,1H3.
What are the key properties of 3-(9-bromononylsulfanyl)-2-methyloxolane?
3-(9-bromononylsulfanyl)-2-methyloxolane 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 3-(9-bromononylsulfanyl)-2-methyloxolane is sourced from PubChem (CID 107746832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).