3-(3-bromopropylsulfanyl)-2-methyloxolane

C8H15BrOS — CID 107746834

IUPAC3-(3-bromopropylsulfanyl)-2-methyloxolane
SMILESCC1OCCC1SCCCBr
InChIInChI=1S/C8H15BrOS/c1-7-8(3-5-10-7)11-6-2-4-9/h7-8H,2-6H2,1H3
InChIKeyJSQIGPHYBQJGTN-UHFFFAOYSA-N
MW239.18 g/mol
LogP2.68
Rot. Bonds4

About 3-(3-bromopropylsulfanyl)-2-methyloxolane

3-(3-bromopropylsulfanyl)-2-methyloxolane (PubChem CID 107746834) has the molecular formula C8H15BrOS and a molecular weight of 239.18 g/mol. Its IUPAC name is 3-(3-bromopropylsulfanyl)-2-methyloxolane.

Molecular Properties

Compound Name3-(3-bromopropylsulfanyl)-2-methyloxolane
PubChem CID107746834
Molecular FormulaC8H15BrOS
Molecular Weight239.18 g/mol
Exact Mass238.00
IUPAC Name3-(3-bromopropylsulfanyl)-2-methyloxolane
SMILESCC1OCCC1SCCCBr
InChIInChI=1S/C8H15BrOS/c1-7-8(3-5-10-7)11-6-2-4-9/h7-8H,2-6H2,1H3
InChIKeyJSQIGPHYBQJGTN-UHFFFAOYSA-N
XLogP2.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 52.68
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-(3-bromopropylsulfanyl)-2-methyloxolane?
The IUPAC name of 3-(3-bromopropylsulfanyl)-2-methyloxolane (CID 107746834) is 3-(3-bromopropylsulfanyl)-2-methyloxolane.
What is the SMILES notation for 3-(3-bromopropylsulfanyl)-2-methyloxolane?
The canonical SMILES for 3-(3-bromopropylsulfanyl)-2-methyloxolane is CC1OCCC1SCCCBr.
What is the InChIKey of 3-(3-bromopropylsulfanyl)-2-methyloxolane?
The InChIKey is JSQIGPHYBQJGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrOS/c1-7-8(3-5-10-7)11-6-2-4-9/h7-8H,2-6H2,1H3.
What are the key properties of 3-(3-bromopropylsulfanyl)-2-methyloxolane?
3-(3-bromopropylsulfanyl)-2-methyloxolane has a molecular weight of 239.18 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropylsulfanyl)-2-methyloxolane is sourced from PubChem (CID 107746834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).