3-bromo-2-[(2-propan-2-ylphenoxy)methyl]thiophene

C14H15BrOS — CID 63459035

IUPAC3-bromo-2-[(2-propan-2-ylphenoxy)methyl]thiophene
SMILESCC(C)c1ccccc1OCc1sccc1Br
InChIInChI=1S/C14H15BrOS/c1-10(2)11-5-3-4-6-13(11)16-9-14-12(15)7-8-17-14/h3-8,10H,9H2,1-2H3
InChIKeyHIDKBEIPQRFNEW-UHFFFAOYSA-N
MW311.24 g/mol
LogP5.21
Rot. Bonds4

About 3-bromo-2-[(2-propan-2-ylphenoxy)methyl]thiophene

3-bromo-2-[(2-propan-2-ylphenoxy)methyl]thiophene (PubChem CID 63459035) has the molecular formula C14H15BrOS and a molecular weight of 311.24 g/mol. Its IUPAC name is 3-bromo-2-[(2-propan-2-ylphenoxy)methyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[(2-propan-2-ylphenoxy)methyl]thiophene
PubChem CID63459035
Molecular FormulaC14H15BrOS
Molecular Weight311.24 g/mol
Exact Mass310.00
IUPAC Name3-bromo-2-[(2-propan-2-ylphenoxy)methyl]thiophene
SMILESCC(C)c1ccccc1OCc1sccc1Br
InChIInChI=1S/C14H15BrOS/c1-10(2)11-5-3-4-6-13(11)16-9-14-12(15)7-8-17-14/h3-8,10H,9H2,1-2H3
InChIKeyHIDKBEIPQRFNEW-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.24
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[2-[(3-bromothiophen-2-yl)methoxy]phenyl]propan-1-amine
CID 63366322
(1S)-1-[2-[(3-bromothiophen-2-yl)methoxy]-5-methylphenyl]ethanol
CID 78934170
(1S)-1-[2-[(3-bromothiophen-2-yl)methoxy]-5-chlorophenyl]ethanamine
CID 63366655
(1R)-1-[2-[(3-bromothiophen-2-yl)methoxy]-5-chlorophenyl]ethanol
CID 78931079
(1S)-1-[1-[(3-bromothiophen-2-yl)methoxy]naphthalen-2-yl]ethanol
CID 63365579
1-[4-bromo-2-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine
CID 102946185
(1R)-N-[(3-bromothiophen-2-yl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81387303
1-[2-[(3-chlorothiophen-2-yl)methoxy]phenyl]ethanol
CID 112749404
2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole
CID 80610479
1-[2-[(3-bromothiophen-2-yl)methoxy]-4-methylphenyl]ethanol
CID 63651959
3-bromo-2-[(3-ethoxyphenoxy)methyl]thiophene
CID 55060850
5-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazole
CID 112644779

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2-propan-2-ylphenoxy)methyl]thiophene?
The IUPAC name of 3-bromo-2-[(2-propan-2-ylphenoxy)methyl]thiophene (CID 63459035) is 3-bromo-2-[(2-propan-2-ylphenoxy)methyl]thiophene.
What is the SMILES notation for 3-bromo-2-[(2-propan-2-ylphenoxy)methyl]thiophene?
The canonical SMILES for 3-bromo-2-[(2-propan-2-ylphenoxy)methyl]thiophene is CC(C)c1ccccc1OCc1sccc1Br.
What is the InChIKey of 3-bromo-2-[(2-propan-2-ylphenoxy)methyl]thiophene?
The InChIKey is HIDKBEIPQRFNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrOS/c1-10(2)11-5-3-4-6-13(11)16-9-14-12(15)7-8-17-14/h3-8,10H,9H2,1-2H3.
What are the key properties of 3-bromo-2-[(2-propan-2-ylphenoxy)methyl]thiophene?
3-bromo-2-[(2-propan-2-ylphenoxy)methyl]thiophene has a molecular weight of 311.24 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2-propan-2-ylphenoxy)methyl]thiophene is sourced from PubChem (CID 63459035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).