4-[(4-bromophenyl)sulfanylmethyl]oxane

C12H15BrOS — CID 59495207

IUPAC4-[(4-bromophenyl)sulfanylmethyl]oxane
SMILESBrc1ccc(SCC2CCOCC2)cc1
InChIInChI=1S/C12H15BrOS/c13-11-1-3-12(4-2-11)15-9-10-5-7-14-8-6-10/h1-4,10H,5-9H2
InChIKeyWUEQQPQAZGYMQT-UHFFFAOYSA-N
MW287.22 g/mol
LogP3.97
Rot. Bonds3

About 4-[(4-bromophenyl)sulfanylmethyl]oxane

4-[(4-bromophenyl)sulfanylmethyl]oxane (PubChem CID 59495207) has the molecular formula C12H15BrOS and a molecular weight of 287.22 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfanylmethyl]oxane.

Molecular Properties

Compound Name4-[(4-bromophenyl)sulfanylmethyl]oxane
PubChem CID59495207
Molecular FormulaC12H15BrOS
Molecular Weight287.22 g/mol
Exact Mass286.00
IUPAC Name4-[(4-bromophenyl)sulfanylmethyl]oxane
SMILESBrc1ccc(SCC2CCOCC2)cc1
InChIInChI=1S/C12H15BrOS/c13-11-1-3-12(4-2-11)15-9-10-5-7-14-8-6-10/h1-4,10H,5-9H2
InChIKeyWUEQQPQAZGYMQT-UHFFFAOYSA-N
XLogP3.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)sulfanylmethyl]oxane?
The IUPAC name of 4-[(4-bromophenyl)sulfanylmethyl]oxane (CID 59495207) is 4-[(4-bromophenyl)sulfanylmethyl]oxane.
What is the SMILES notation for 4-[(4-bromophenyl)sulfanylmethyl]oxane?
The canonical SMILES for 4-[(4-bromophenyl)sulfanylmethyl]oxane is Brc1ccc(SCC2CCOCC2)cc1.
What is the InChIKey of 4-[(4-bromophenyl)sulfanylmethyl]oxane?
The InChIKey is WUEQQPQAZGYMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrOS/c13-11-1-3-12(4-2-11)15-9-10-5-7-14-8-6-10/h1-4,10H,5-9H2.
What are the key properties of 4-[(4-bromophenyl)sulfanylmethyl]oxane?
4-[(4-bromophenyl)sulfanylmethyl]oxane has a molecular weight of 287.22 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)sulfanylmethyl]oxane is sourced from PubChem (CID 59495207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).