3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene

C15H16BrClOS — CID 102835672

IUPAC3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene
SMILESCc1sc(C(Cl)c2cccc(OC(C)C)c2)cc1Br
InChIInChI=1S/C15H16BrClOS/c1-9(2)18-12-6-4-5-11(7-12)15(17)14-8-13(16)10(3)19-14/h4-9,15H,1-3H3
InChIKeyLRRUMIBZISZVCT-UHFFFAOYSA-N
MW359.72 g/mol
LogP5.93
Rot. Bonds4

About 3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene

3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene (PubChem CID 102835672) has the molecular formula C15H16BrClOS and a molecular weight of 359.72 g/mol. Its IUPAC name is 3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene.

Molecular Properties

Compound Name3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene
PubChem CID102835672
Molecular FormulaC15H16BrClOS
Molecular Weight359.72 g/mol
Exact Mass357.98
IUPAC Name3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene
SMILESCc1sc(C(Cl)c2cccc(OC(C)C)c2)cc1Br
InChIInChI=1S/C15H16BrClOS/c1-9(2)18-12-6-4-5-11(7-12)15(17)14-8-13(16)10(3)19-14/h4-9,15H,1-3H3
InChIKeyLRRUMIBZISZVCT-UHFFFAOYSA-N
XLogP5.93
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 ≤ 55.93
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

1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene
CID 63428597
3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene
CID 102835623
2,3-dibromo-5-[bromo-(3-propan-2-yloxyphenyl)methyl]thiophene
CID 80534567
3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene
CID 102835667
3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene
CID 102835361
3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene
CID 107959212
3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835325
2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879678
3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene
CID 102835536
1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene
CID 63439428
1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63430154
1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene
CID 107477257

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene?
The IUPAC name of 3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene (CID 102835672) is 3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene.
What is the SMILES notation for 3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene?
The canonical SMILES for 3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene is Cc1sc(C(Cl)c2cccc(OC(C)C)c2)cc1Br.
What is the InChIKey of 3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene?
The InChIKey is LRRUMIBZISZVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClOS/c1-9(2)18-12-6-4-5-11(7-12)15(17)14-8-13(16)10(3)19-14/h4-9,15H,1-3H3.
What are the key properties of 3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene?
3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene has a molecular weight of 359.72 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene is sourced from PubChem (CID 102835672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).