4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene

C15H16BrClOS — CID 55192997

IUPAC4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene
SMILESCc1cc(Cl)c(C(C)C)cc1OCc1cc(Br)cs1
InChIInChI=1S/C15H16BrClOS/c1-9(2)13-6-15(10(3)4-14(13)17)18-7-12-5-11(16)8-19-12/h4-6,8-9H,7H2,1-3H3
InChIKeyVRHXTVGGUPFDNJ-UHFFFAOYSA-N
MW359.72 g/mol
LogP6.17
Rot. Bonds4

About 4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene

4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene (PubChem CID 55192997) has the molecular formula C15H16BrClOS and a molecular weight of 359.72 g/mol. Its IUPAC name is 4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene.

Molecular Properties

Compound Name4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene
PubChem CID55192997
Molecular FormulaC15H16BrClOS
Molecular Weight359.72 g/mol
Exact Mass357.98
IUPAC Name4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene
SMILESCc1cc(Cl)c(C(C)C)cc1OCc1cc(Br)cs1
InChIInChI=1S/C15H16BrClOS/c1-9(2)13-6-15(10(3)4-14(13)17)18-7-12-5-11(16)8-19-12/h4-6,8-9H,7H2,1-3H3
InChIKeyVRHXTVGGUPFDNJ-UHFFFAOYSA-N
XLogP6.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.72
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(4-bromothiophen-2-yl)methoxy]-2,4-dimethylaniline
CID 114088068
5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-amine
CID 79775252
5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63416095
1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene
CID 43169722
2-bromo-5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]aniline
CID 115557507
1-[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]ethanamine
CID 113389706
5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397508
1-chloro-4-(2-methoxyethoxy)-5-methyl-2-propan-2-ylbenzene
CID 112812708
1-[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]-N-methylethanamine
CID 62073711
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile
CID 43174896
4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile
CID 43351983
(1S)-1-[2-[(4-bromothiophen-2-yl)methoxy]phenyl]ethanamine
CID 78936454

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene?
The IUPAC name of 4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene (CID 55192997) is 4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene.
What is the SMILES notation for 4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene?
The canonical SMILES for 4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene is Cc1cc(Cl)c(C(C)C)cc1OCc1cc(Br)cs1.
What is the InChIKey of 4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene?
The InChIKey is VRHXTVGGUPFDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClOS/c1-9(2)13-6-15(10(3)4-14(13)17)18-7-12-5-11(16)8-19-12/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene?
4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene has a molecular weight of 359.72 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene is sourced from PubChem (CID 55192997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).