1-(3-bromophenyl)-1-(thiolan-3-yl)ethanol

C12H15BrOS — CID 115052429

IUPAC1-(3-bromophenyl)-1-(thiolan-3-yl)ethanol
SMILESCC(O)(c1cccc(Br)c1)C1CCSC1
InChIInChI=1S/C12H15BrOS/c1-12(14,10-5-6-15-8-10)9-3-2-4-11(13)7-9/h2-4,7,10,14H,5-6,8H2,1H3
InChIKeyYEFJALUACVFTTH-UHFFFAOYSA-N
MW287.22 g/mol
LogP3.41
Rot. Bonds2

About 1-(3-bromophenyl)-1-(thiolan-3-yl)ethanol

1-(3-bromophenyl)-1-(thiolan-3-yl)ethanol (PubChem CID 115052429) has the molecular formula C12H15BrOS and a molecular weight of 287.22 g/mol. Its IUPAC name is 1-(3-bromophenyl)-1-(thiolan-3-yl)ethanol.

Molecular Properties

Compound Name1-(3-bromophenyl)-1-(thiolan-3-yl)ethanol
PubChem CID115052429
Molecular FormulaC12H15BrOS
Molecular Weight287.22 g/mol
Exact Mass286.00
IUPAC Name1-(3-bromophenyl)-1-(thiolan-3-yl)ethanol
SMILESCC(O)(c1cccc(Br)c1)C1CCSC1
InChIInChI=1S/C12H15BrOS/c1-12(14,10-5-6-15-8-10)9-3-2-4-11(13)7-9/h2-4,7,10,14H,5-6,8H2,1H3
InChIKeyYEFJALUACVFTTH-UHFFFAOYSA-N
XLogP3.41
TPSA20.23 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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-1-(thiolan-3-yl)ethanol?
The IUPAC name of 1-(3-bromophenyl)-1-(thiolan-3-yl)ethanol (CID 115052429) is 1-(3-bromophenyl)-1-(thiolan-3-yl)ethanol.
What is the SMILES notation for 1-(3-bromophenyl)-1-(thiolan-3-yl)ethanol?
The canonical SMILES for 1-(3-bromophenyl)-1-(thiolan-3-yl)ethanol is CC(O)(c1cccc(Br)c1)C1CCSC1.
What is the InChIKey of 1-(3-bromophenyl)-1-(thiolan-3-yl)ethanol?
The InChIKey is YEFJALUACVFTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrOS/c1-12(14,10-5-6-15-8-10)9-3-2-4-11(13)7-9/h2-4,7,10,14H,5-6,8H2,1H3.
What are the key properties of 1-(3-bromophenyl)-1-(thiolan-3-yl)ethanol?
1-(3-bromophenyl)-1-(thiolan-3-yl)ethanol has a molecular weight of 287.22 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-1-(thiolan-3-yl)ethanol is sourced from PubChem (CID 115052429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).