2,3-dibromo-5-[bromo-(3-propan-2-yloxyphenyl)methyl]thiophene

C14H13Br3OS — CID 80534567

IUPAC2,3-dibromo-5-[bromo-(3-propan-2-yloxyphenyl)methyl]thiophene
SMILESCC(C)Oc1cccc(C(Br)c2cc(Br)c(Br)s2)c1
InChIInChI=1S/C14H13Br3OS/c1-8(2)18-10-5-3-4-9(6-10)13(16)12-7-11(15)14(17)19-12/h3-8,13H,1-2H3
InChIKeyZRQNLFQMMYXKDO-UHFFFAOYSA-N
MW469.04 g/mol
LogP6.54
Rot. Bonds4

About 2,3-dibromo-5-[bromo-(3-propan-2-yloxyphenyl)methyl]thiophene

2,3-dibromo-5-[bromo-(3-propan-2-yloxyphenyl)methyl]thiophene (PubChem CID 80534567) has the molecular formula C14H13Br3OS and a molecular weight of 469.04 g/mol. Its IUPAC name is 2,3-dibromo-5-[bromo-(3-propan-2-yloxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[bromo-(3-propan-2-yloxyphenyl)methyl]thiophene
PubChem CID80534567
Molecular FormulaC14H13Br3OS
Molecular Weight469.04 g/mol
Exact Mass465.82
IUPAC Name2,3-dibromo-5-[bromo-(3-propan-2-yloxyphenyl)methyl]thiophene
SMILESCC(C)Oc1cccc(C(Br)c2cc(Br)c(Br)s2)c1
InChIInChI=1S/C14H13Br3OS/c1-8(2)18-10-5-3-4-9(6-10)13(16)12-7-11(15)14(17)19-12/h3-8,13H,1-2H3
InChIKeyZRQNLFQMMYXKDO-UHFFFAOYSA-N
XLogP6.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.04
LogP ≤ 56.54
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-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene
CID 63439428
2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene
CID 79991701
3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene
CID 102835672
1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene
CID 63436948
1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304174
2,3-dibromo-5-[bromo-(2-bromo-3-methylphenyl)methyl]thiophene
CID 107983607
2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene
CID 80534322
(2,4-dibromophenyl)-(3-propan-2-yloxyphenyl)methanol
CID 107947698
(1S)-1-(3-propan-2-yloxyphenyl)ethanol
CID 75358098
(4,5-dibromothiophen-2-yl)-(3-propoxyphenyl)methanol
CID 80535665
1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene
CID 63428597
(R)-(2-bromophenyl)-(3-propan-2-yloxyphenyl)methanol
CID 97056028

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[bromo-(3-propan-2-yloxyphenyl)methyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[bromo-(3-propan-2-yloxyphenyl)methyl]thiophene (CID 80534567) is 2,3-dibromo-5-[bromo-(3-propan-2-yloxyphenyl)methyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[bromo-(3-propan-2-yloxyphenyl)methyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[bromo-(3-propan-2-yloxyphenyl)methyl]thiophene is CC(C)Oc1cccc(C(Br)c2cc(Br)c(Br)s2)c1.
What is the InChIKey of 2,3-dibromo-5-[bromo-(3-propan-2-yloxyphenyl)methyl]thiophene?
The InChIKey is ZRQNLFQMMYXKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br3OS/c1-8(2)18-10-5-3-4-9(6-10)13(16)12-7-11(15)14(17)19-12/h3-8,13H,1-2H3.
What are the key properties of 2,3-dibromo-5-[bromo-(3-propan-2-yloxyphenyl)methyl]thiophene?
2,3-dibromo-5-[bromo-(3-propan-2-yloxyphenyl)methyl]thiophene has a molecular weight of 469.04 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-[bromo-(3-propan-2-yloxyphenyl)methyl]thiophene is sourced from PubChem (CID 80534567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).