3-bromo-2-[bromo-(3,5-dimethoxyphenyl)methyl]thiophene

C13H12Br2O2S — CID 80536988

IUPAC3-bromo-2-[bromo-(3,5-dimethoxyphenyl)methyl]thiophene
SMILESCOc1cc(OC)cc(C(Br)c2sccc2Br)c1
InChIInChI=1S/C13H12Br2O2S/c1-16-9-5-8(6-10(7-9)17-2)12(15)13-11(14)3-4-18-13/h3-7,12H,1-2H3
InChIKeyNOUHTWCBFICCHH-UHFFFAOYSA-N
MW392.11 g/mol
LogP5.01
Rot. Bonds4

About 3-bromo-2-[bromo-(3,5-dimethoxyphenyl)methyl]thiophene

3-bromo-2-[bromo-(3,5-dimethoxyphenyl)methyl]thiophene (PubChem CID 80536988) has the molecular formula C13H12Br2O2S and a molecular weight of 392.11 g/mol. Its IUPAC name is 3-bromo-2-[bromo-(3,5-dimethoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[bromo-(3,5-dimethoxyphenyl)methyl]thiophene
PubChem CID80536988
Molecular FormulaC13H12Br2O2S
Molecular Weight392.11 g/mol
Exact Mass389.89
IUPAC Name3-bromo-2-[bromo-(3,5-dimethoxyphenyl)methyl]thiophene
SMILESCOc1cc(OC)cc(C(Br)c2sccc2Br)c1
InChIInChI=1S/C13H12Br2O2S/c1-16-9-5-8(6-10(7-9)17-2)12(15)13-11(14)3-4-18-13/h3-7,12H,1-2H3
InChIKeyNOUHTWCBFICCHH-UHFFFAOYSA-N
XLogP5.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.11
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromothiophen-2-yl)-1-(5-methoxy-3-pyridinyl)-N-methylmethanamine
CID 105025777
(2-bromo-4-methoxyphenyl)-(3-bromothiophen-2-yl)methanamine
CID 63797566
2-[(3-bromothiophen-2-yl)-chloromethyl]-4-methoxythiophene
CID 81124555
2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene
CID 80531532
(3,5-dimethoxyphenyl)-(3-methoxythiophen-2-yl)methanamine
CID 105013575
1-[bromo-(3,4-dichlorophenyl)methyl]-3,5-dimethoxybenzene
CID 63444752
3-bromo-2-[bromo-(2,4,6-trimethylphenyl)methyl]thiophene
CID 63796148
2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-3-methoxythiophene
CID 83068073
(3-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methanamine
CID 55240103
(3-bromothiophen-2-yl)-(4-methoxy-3-methylphenyl)methanamine
CID 63798442
1-(3-bromothiophen-2-yl)-2-(4-methoxyphenyl)ethanol
CID 63799484
[(3-bromothiophen-2-yl)-(4-methoxythiophen-2-yl)methyl]hydrazine
CID 105327987

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[bromo-(3,5-dimethoxyphenyl)methyl]thiophene?
The IUPAC name of 3-bromo-2-[bromo-(3,5-dimethoxyphenyl)methyl]thiophene (CID 80536988) is 3-bromo-2-[bromo-(3,5-dimethoxyphenyl)methyl]thiophene.
What is the SMILES notation for 3-bromo-2-[bromo-(3,5-dimethoxyphenyl)methyl]thiophene?
The canonical SMILES for 3-bromo-2-[bromo-(3,5-dimethoxyphenyl)methyl]thiophene is COc1cc(OC)cc(C(Br)c2sccc2Br)c1.
What is the InChIKey of 3-bromo-2-[bromo-(3,5-dimethoxyphenyl)methyl]thiophene?
The InChIKey is NOUHTWCBFICCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2O2S/c1-16-9-5-8(6-10(7-9)17-2)12(15)13-11(14)3-4-18-13/h3-7,12H,1-2H3.
What are the key properties of 3-bromo-2-[bromo-(3,5-dimethoxyphenyl)methyl]thiophene?
3-bromo-2-[bromo-(3,5-dimethoxyphenyl)methyl]thiophene has a molecular weight of 392.11 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[bromo-(3,5-dimethoxyphenyl)methyl]thiophene is sourced from PubChem (CID 80536988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).