2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-3-methoxythiophene

C15H16BrClOS — CID 114249330

IUPAC2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-3-methoxythiophene
SMILESCOc1ccsc1C(Cl)c1c(C)cc(C)c(Br)c1C
InChIInChI=1S/C15H16BrClOS/c1-8-7-9(2)13(16)10(3)12(8)14(17)15-11(18-4)5-6-19-15/h5-7,14H,1-4H3
InChIKeyJYUUJJNNEBBRCV-UHFFFAOYSA-N
MW359.72 g/mol
LogP5.77
Rot. Bonds3

About 2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-3-methoxythiophene

2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-3-methoxythiophene (PubChem CID 114249330) has the molecular formula C15H16BrClOS and a molecular weight of 359.72 g/mol. Its IUPAC name is 2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-3-methoxythiophene.

Molecular Properties

Compound Name2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-3-methoxythiophene
PubChem CID114249330
Molecular FormulaC15H16BrClOS
Molecular Weight359.72 g/mol
Exact Mass357.98
IUPAC Name2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-3-methoxythiophene
SMILESCOc1ccsc1C(Cl)c1c(C)cc(C)c(Br)c1C
InChIInChI=1S/C15H16BrClOS/c1-8-7-9(2)13(16)10(3)12(8)14(17)15-11(18-4)5-6-19-15/h5-7,14H,1-4H3
InChIKeyJYUUJJNNEBBRCV-UHFFFAOYSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.72
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-3-methoxythiophene
CID 81124104
2-[chloro-(2,4,6-trimethoxyphenyl)methyl]-3-methylthiophene
CID 61084330
2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]-3-methoxythiophene
CID 81124184
(2,5-dibromo-4-methylphenyl)-(3-methoxythiophen-2-yl)methanamine
CID 81473921
2-[chloro-(3,4-difluorophenyl)methyl]-3-methoxythiophene
CID 81124018
1-(5-bromo-2-methoxy-4-methylphenyl)-1-(3-methoxythiophen-2-yl)-N-methylmethanamine
CID 81122988
2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-3-methoxythiophene
CID 83068073
2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-5-ethylthiophene
CID 114249314
5-[bromo-(3-methoxythiophen-2-yl)methyl]-2-chloro-3-methylthiophene
CID 102765008
7-bromo-3-[chloro-(3-methoxythiophen-2-yl)methyl]-1-benzothiophene
CID 81152927
2-[(4-butan-2-ylphenyl)-chloromethyl]-3-methoxythiophene
CID 81123179
3-chloro-2-[chloro-(2,6-dimethoxyphenyl)methyl]thiophene
CID 80530505

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-3-methoxythiophene?
The IUPAC name of 2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-3-methoxythiophene (CID 114249330) is 2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-3-methoxythiophene.
What is the SMILES notation for 2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-3-methoxythiophene?
The canonical SMILES for 2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-3-methoxythiophene is COc1ccsc1C(Cl)c1c(C)cc(C)c(Br)c1C.
What is the InChIKey of 2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-3-methoxythiophene?
The InChIKey is JYUUJJNNEBBRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClOS/c1-8-7-9(2)13(16)10(3)12(8)14(17)15-11(18-4)5-6-19-15/h5-7,14H,1-4H3.
What are the key properties of 2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-3-methoxythiophene?
2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-3-methoxythiophene has a molecular weight of 359.72 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-3-methoxythiophene is sourced from PubChem (CID 114249330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).