2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene

C16H17Br2ClS — CID 80538718

IUPAC2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
SMILESCc1c(C)c(C)c(C(Cl)c2cc(Br)c(Br)s2)c(C)c1C
InChIInChI=1S/C16H17Br2ClS/c1-7-8(2)10(4)14(11(5)9(7)3)15(19)13-6-12(17)16(18)20-13/h6,15H,1-5H3
InChIKeyLKJWHCJQYQTJGP-UHFFFAOYSA-N
MW436.64 g/mol
LogP7.14
Rot. Bonds2

About 2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene

2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene (PubChem CID 80538718) has the molecular formula C16H17Br2ClS and a molecular weight of 436.64 g/mol. Its IUPAC name is 2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
PubChem CID80538718
Molecular FormulaC16H17Br2ClS
Molecular Weight436.64 g/mol
Exact Mass433.91
IUPAC Name2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
SMILESCc1c(C)c(C)c(C(Cl)c2cc(Br)c(Br)s2)c(C)c1C
InChIInChI=1S/C16H17Br2ClS/c1-7-8(2)10(4)14(11(5)9(7)3)15(19)13-6-12(17)16(18)20-13/h6,15H,1-5H3
InChIKeyLKJWHCJQYQTJGP-UHFFFAOYSA-N
XLogP7.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.14
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

2,3-dibromo-5-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
CID 80538848
2,3-dibromo-5-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]thiophene
CID 80538747
2,3-dibromo-5-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]thiophene
CID 80538886
2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene
CID 80534087
2,3-dibromo-5-[chloro-(2,5-dibromothiophen-3-yl)methyl]thiophene
CID 80538783
2,3-dibromo-5-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 80538929
2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene
CID 80534421
2,3-dibromo-5-(1-chloro-2,2-dimethylpropyl)thiophene
CID 80534293
3-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran
CID 79991587
2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene
CID 80538678
2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene
CID 80534130
2,3-dibromo-5-[chloro-(4-fluorophenyl)methyl]thiophene
CID 80534336

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene (CID 80538718) is 2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene is Cc1c(C)c(C)c(C(Cl)c2cc(Br)c(Br)s2)c(C)c1C.
What is the InChIKey of 2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene?
The InChIKey is LKJWHCJQYQTJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2ClS/c1-7-8(2)10(4)14(11(5)9(7)3)15(19)13-6-12(17)16(18)20-13/h6,15H,1-5H3.
What are the key properties of 2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene?
2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene has a molecular weight of 436.64 g/mol, XLogP of 7.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene is sourced from PubChem (CID 80538718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).