1-bromo-3-(oxan-4-ylsulfanyl)propan-2-ol

C8H15BrO2S — CID 112561058

IUPAC1-bromo-3-(oxan-4-ylsulfanyl)propan-2-ol
SMILESOC(CBr)CSC1CCOCC1
InChIInChI=1S/C8H15BrO2S/c9-5-7(10)6-12-8-1-3-11-4-2-8/h7-8,10H,1-6H2
InChIKeyJQJVZINTXIQCOQ-UHFFFAOYSA-N
MW255.18 g/mol
LogP1.65
Rot. Bonds4

About 1-bromo-3-(oxan-4-ylsulfanyl)propan-2-ol

1-bromo-3-(oxan-4-ylsulfanyl)propan-2-ol (PubChem CID 112561058) has the molecular formula C8H15BrO2S and a molecular weight of 255.18 g/mol. Its IUPAC name is 1-bromo-3-(oxan-4-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-(oxan-4-ylsulfanyl)propan-2-ol
PubChem CID112561058
Molecular FormulaC8H15BrO2S
Molecular Weight255.18 g/mol
Exact Mass254.00
IUPAC Name1-bromo-3-(oxan-4-ylsulfanyl)propan-2-ol
SMILESOC(CBr)CSC1CCOCC1
InChIInChI=1S/C8H15BrO2S/c9-5-7(10)6-12-8-1-3-11-4-2-8/h7-8,10H,1-6H2
InChIKeyJQJVZINTXIQCOQ-UHFFFAOYSA-N
XLogP1.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(oxan-4-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-bromo-3-(oxan-4-ylsulfanyl)propan-2-ol (CID 112561058) is 1-bromo-3-(oxan-4-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-bromo-3-(oxan-4-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-bromo-3-(oxan-4-ylsulfanyl)propan-2-ol is OC(CBr)CSC1CCOCC1.
What is the InChIKey of 1-bromo-3-(oxan-4-ylsulfanyl)propan-2-ol?
The InChIKey is JQJVZINTXIQCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO2S/c9-5-7(10)6-12-8-1-3-11-4-2-8/h7-8,10H,1-6H2.
What are the key properties of 1-bromo-3-(oxan-4-ylsulfanyl)propan-2-ol?
1-bromo-3-(oxan-4-ylsulfanyl)propan-2-ol has a molecular weight of 255.18 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(oxan-4-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 112561058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).