2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene

C14H13BrCl2S — CID 103404793

IUPAC2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene
SMILESCc1cc(C(Cl)c2scc(C)c2Cl)c(C)cc1Br
InChIInChI=1S/C14H13BrCl2S/c1-7-5-11(15)8(2)4-10(7)13(17)14-12(16)9(3)6-18-14/h4-6,13H,1-3H3
InChIKeyONBJSHJSMFFGFM-UHFFFAOYSA-N
MW364.14 g/mol
LogP6.42
Rot. Bonds2

About 2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene

2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene (PubChem CID 103404793) has the molecular formula C14H13BrCl2S and a molecular weight of 364.14 g/mol. Its IUPAC name is 2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene.

Molecular Properties

Compound Name2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene
PubChem CID103404793
Molecular FormulaC14H13BrCl2S
Molecular Weight364.14 g/mol
Exact Mass361.93
IUPAC Name2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene
SMILESCc1cc(C(Cl)c2scc(C)c2Cl)c(C)cc1Br
InChIInChI=1S/C14H13BrCl2S/c1-7-5-11(15)8(2)4-10(7)13(17)14-12(16)9(3)6-18-14/h4-6,13H,1-3H3
InChIKeyONBJSHJSMFFGFM-UHFFFAOYSA-N
XLogP6.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.14
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
CID 103401154
N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine
CID 103401157
2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene
CID 103404935
3-chloro-2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-4-methylthiophene
CID 103404581
N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine
CID 103401324
2-bromo-3-chloro-5-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]thiophene
CID 103404857
2,3-dibromo-5-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]thiophene
CID 80538747
2-chloro-5-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-3-methylthiophene
CID 103404938
6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 103404596
3-chloro-2-[chloro-(3,4-difluorophenyl)methyl]-4-methylthiophene
CID 103404573
1-bromo-4-[(2-bromo-5-methylphenyl)-chloromethyl]-2,5-dimethylbenzene
CID 81112789
3-chloro-4-methyl-2-propan-2-ylthiophene
CID 58718163

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene?
The IUPAC name of 2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene (CID 103404793) is 2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene.
What is the SMILES notation for 2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene?
The canonical SMILES for 2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene is Cc1cc(C(Cl)c2scc(C)c2Cl)c(C)cc1Br.
What is the InChIKey of 2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene?
The InChIKey is ONBJSHJSMFFGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrCl2S/c1-7-5-11(15)8(2)4-10(7)13(17)14-12(16)9(3)6-18-14/h4-6,13H,1-3H3.
What are the key properties of 2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene?
2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene has a molecular weight of 364.14 g/mol, XLogP of 6.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene is sourced from PubChem (CID 103404793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).