3-[(4-bromophenyl)methyl]oxane-4-thiol

C12H15BrOS — CID 71650221

IUPAC3-[(4-bromophenyl)methyl]oxane-4-thiol
SMILESSC1CCOCC1Cc1ccc(Br)cc1
InChIInChI=1S/C12H15BrOS/c13-11-3-1-9(2-4-11)7-10-8-14-6-5-12(10)15/h1-4,10,12,15H,5-8H2
InChIKeyJDEILJTZNQLHJT-UHFFFAOYSA-N
MW287.22 g/mol
LogP3.33
Rot. Bonds2

About 3-[(4-bromophenyl)methyl]oxane-4-thiol

3-[(4-bromophenyl)methyl]oxane-4-thiol (PubChem CID 71650221) has the molecular formula C12H15BrOS and a molecular weight of 287.22 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]oxane-4-thiol.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]oxane-4-thiol
PubChem CID71650221
Molecular FormulaC12H15BrOS
Molecular Weight287.22 g/mol
Exact Mass286.00
IUPAC Name3-[(4-bromophenyl)methyl]oxane-4-thiol
SMILESSC1CCOCC1Cc1ccc(Br)cc1
InChIInChI=1S/C12H15BrOS/c13-11-3-1-9(2-4-11)7-10-8-14-6-5-12(10)15/h1-4,10,12,15H,5-8H2
InChIKeyJDEILJTZNQLHJT-UHFFFAOYSA-N
XLogP3.33
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]oxane-4-thiol?
The IUPAC name of 3-[(4-bromophenyl)methyl]oxane-4-thiol (CID 71650221) is 3-[(4-bromophenyl)methyl]oxane-4-thiol.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]oxane-4-thiol?
The canonical SMILES for 3-[(4-bromophenyl)methyl]oxane-4-thiol is SC1CCOCC1Cc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]oxane-4-thiol?
The InChIKey is JDEILJTZNQLHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrOS/c13-11-3-1-9(2-4-11)7-10-8-14-6-5-12(10)15/h1-4,10,12,15H,5-8H2.
What are the key properties of 3-[(4-bromophenyl)methyl]oxane-4-thiol?
3-[(4-bromophenyl)methyl]oxane-4-thiol has a molecular weight of 287.22 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]oxane-4-thiol is sourced from PubChem (CID 71650221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).