2-(9-bromononylsulfanylmethyl)oxolane

C14H27BrOS — CID 106493709

IUPAC2-(9-bromononylsulfanylmethyl)oxolane
SMILESBrCCCCCCCCCSCC1CCCO1
InChIInChI=1S/C14H27BrOS/c15-10-6-4-2-1-3-5-7-12-17-13-14-9-8-11-16-14/h14H,1-13H2
InChIKeyZYESYYJYXXXUGR-UHFFFAOYSA-N
MW323.34 g/mol
LogP5.02
Rot. Bonds11

About 2-(9-bromononylsulfanylmethyl)oxolane

2-(9-bromononylsulfanylmethyl)oxolane (PubChem CID 106493709) has the molecular formula C14H27BrOS and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-(9-bromononylsulfanylmethyl)oxolane.

Molecular Properties

Compound Name2-(9-bromononylsulfanylmethyl)oxolane
PubChem CID106493709
Molecular FormulaC14H27BrOS
Molecular Weight323.34 g/mol
Exact Mass322.10
IUPAC Name2-(9-bromononylsulfanylmethyl)oxolane
SMILESBrCCCCCCCCCSCC1CCCO1
InChIInChI=1S/C14H27BrOS/c15-10-6-4-2-1-3-5-7-12-17-13-14-9-8-11-16-14/h14H,1-13H2
InChIKeyZYESYYJYXXXUGR-UHFFFAOYSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
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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Related Compounds

Ethyl-octyl-(oxolan-2-ylmethyl)sulfanium
CID 173412499
4-(9-Bromononylsulfanyl)oxane
CID 105343478
2-[(3-Bromo-2-methylpropyl)sulfanylmethyl]oxolane
CID 106493695
2-(5-Bromopentylsulfanylmethyl)oxolane
CID 106493701
2-(2-Bromoethylsulfanylmethyl)oxolane
CID 106493710
2-(3-Bromopropylsulfanylmethyl)oxolane
CID 106493711
2-(4-Bromobutylsulfanylmethyl)oxolane
CID 106493712
2-[(3-Bromo-2,2-dimethylpropyl)sulfanylmethyl]oxolane
CID 106493714
3-(5-Bromopentylsulfanyl)-2-methyloxolane
CID 107746808
3-(3-Bromo-2-methylpropyl)sulfanyl-2-methyloxolane
CID 107746814
3-(3-Bromo-2,2-dimethylpropyl)sulfanyl-2-methyloxolane
CID 107746822
3-(9-Bromononylsulfanyl)-2-methyloxolane
CID 107746832

Frequently Asked Questions

What is the IUPAC name of 2-(9-bromononylsulfanylmethyl)oxolane?
The IUPAC name of 2-(9-bromononylsulfanylmethyl)oxolane (CID 106493709) is 2-(9-bromononylsulfanylmethyl)oxolane.
What is the SMILES notation for 2-(9-bromononylsulfanylmethyl)oxolane?
The canonical SMILES for 2-(9-bromononylsulfanylmethyl)oxolane is BrCCCCCCCCCSCC1CCCO1.
What is the InChIKey of 2-(9-bromononylsulfanylmethyl)oxolane?
The InChIKey is ZYESYYJYXXXUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrOS/c15-10-6-4-2-1-3-5-7-12-17-13-14-9-8-11-16-14/h14H,1-13H2.
What are the key properties of 2-(9-bromononylsulfanylmethyl)oxolane?
2-(9-bromononylsulfanylmethyl)oxolane has a molecular weight of 323.34 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-bromononylsulfanylmethyl)oxolane is sourced from PubChem (CID 106493709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).