3-bromo-5-[bromo-(3-methyl-1-adamantyl)methyl]-2-chlorothiophene

C16H19Br2ClS — CID 102836935

IUPAC3-bromo-5-[bromo-(3-methyl-1-adamantyl)methyl]-2-chlorothiophene
SMILESCC12CC3CC(C1)CC(C(Br)c1cc(Br)c(Cl)s1)(C3)C2
InChIInChI=1S/C16H19Br2ClS/c1-15-4-9-2-10(5-15)7-16(6-9,8-15)13(18)12-3-11(17)14(19)20-12/h3,9-10,13H,2,4-8H2,1H3
InChIKeyGNZQMSXHUQBXPP-UHFFFAOYSA-N
MW438.66 g/mol
LogP7.21
Rot. Bonds2

About 3-bromo-5-[bromo-(3-methyl-1-adamantyl)methyl]-2-chlorothiophene

3-bromo-5-[bromo-(3-methyl-1-adamantyl)methyl]-2-chlorothiophene (PubChem CID 102836935) has the molecular formula C16H19Br2ClS and a molecular weight of 438.66 g/mol. Its IUPAC name is 3-bromo-5-[bromo-(3-methyl-1-adamantyl)methyl]-2-chlorothiophene.

Molecular Properties

Compound Name3-bromo-5-[bromo-(3-methyl-1-adamantyl)methyl]-2-chlorothiophene
PubChem CID102836935
Molecular FormulaC16H19Br2ClS
Molecular Weight438.66 g/mol
Exact Mass435.93
IUPAC Name3-bromo-5-[bromo-(3-methyl-1-adamantyl)methyl]-2-chlorothiophene
SMILESCC12CC3CC(C1)CC(C(Br)c1cc(Br)c(Cl)s1)(C3)C2
InChIInChI=1S/C16H19Br2ClS/c1-15-4-9-2-10(5-15)7-16(6-9,8-15)13(18)12-3-11(17)14(19)20-12/h3,9-10,13H,2,4-8H2,1H3
InChIKeyGNZQMSXHUQBXPP-UHFFFAOYSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[bromo-(3-methyl-1-adamantyl)methyl]-2-chlorothiophene?
The IUPAC name of 3-bromo-5-[bromo-(3-methyl-1-adamantyl)methyl]-2-chlorothiophene (CID 102836935) is 3-bromo-5-[bromo-(3-methyl-1-adamantyl)methyl]-2-chlorothiophene.
What is the SMILES notation for 3-bromo-5-[bromo-(3-methyl-1-adamantyl)methyl]-2-chlorothiophene?
The canonical SMILES for 3-bromo-5-[bromo-(3-methyl-1-adamantyl)methyl]-2-chlorothiophene is CC12CC3CC(C1)CC(C(Br)c1cc(Br)c(Cl)s1)(C3)C2.
What is the InChIKey of 3-bromo-5-[bromo-(3-methyl-1-adamantyl)methyl]-2-chlorothiophene?
The InChIKey is GNZQMSXHUQBXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2ClS/c1-15-4-9-2-10(5-15)7-16(6-9,8-15)13(18)12-3-11(17)14(19)20-12/h3,9-10,13H,2,4-8H2,1H3.
What are the key properties of 3-bromo-5-[bromo-(3-methyl-1-adamantyl)methyl]-2-chlorothiophene?
3-bromo-5-[bromo-(3-methyl-1-adamantyl)methyl]-2-chlorothiophene has a molecular weight of 438.66 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[bromo-(3-methyl-1-adamantyl)methyl]-2-chlorothiophene is sourced from PubChem (CID 102836935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).