3-bromo-2-[chloro-(3,5-dimethyl-1-adamantyl)methyl]-5-methylthiophene

C18H24BrClS — CID 79999316

IUPAC3-bromo-2-[chloro-(3,5-dimethyl-1-adamantyl)methyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Cl)C23CC4CC(C)(CC(C)(C4)C2)C3)s1
InChIInChI=1S/C18H24BrClS/c1-11-4-13(19)14(21-11)15(20)18-7-12-5-16(2,9-18)8-17(3,6-12)10-18/h4,12,15H,5-10H2,1-3H3
InChIKeyJEZVVKQBNIQPIT-UHFFFAOYSA-N
MW387.81 g/mol
LogP7.10
Rot. Bonds2

About 3-bromo-2-[chloro-(3,5-dimethyl-1-adamantyl)methyl]-5-methylthiophene

3-bromo-2-[chloro-(3,5-dimethyl-1-adamantyl)methyl]-5-methylthiophene (PubChem CID 79999316) has the molecular formula C18H24BrClS and a molecular weight of 387.81 g/mol. Its IUPAC name is 3-bromo-2-[chloro-(3,5-dimethyl-1-adamantyl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name3-bromo-2-[chloro-(3,5-dimethyl-1-adamantyl)methyl]-5-methylthiophene
PubChem CID79999316
Molecular FormulaC18H24BrClS
Molecular Weight387.81 g/mol
Exact Mass386.05
IUPAC Name3-bromo-2-[chloro-(3,5-dimethyl-1-adamantyl)methyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Cl)C23CC4CC(C)(CC(C)(C4)C2)C3)s1
InChIInChI=1S/C18H24BrClS/c1-11-4-13(19)14(21-11)15(20)18-7-12-5-16(2,9-18)8-17(3,6-12)10-18/h4,12,15H,5-10H2,1-3H3
InChIKeyJEZVVKQBNIQPIT-UHFFFAOYSA-N
XLogP7.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.81
LogP ≤ 57.10
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-2-[chloro-(3,5-dimethyl-1-adamantyl)methyl]-5-methylthiophene?
The IUPAC name of 3-bromo-2-[chloro-(3,5-dimethyl-1-adamantyl)methyl]-5-methylthiophene (CID 79999316) is 3-bromo-2-[chloro-(3,5-dimethyl-1-adamantyl)methyl]-5-methylthiophene.
What is the SMILES notation for 3-bromo-2-[chloro-(3,5-dimethyl-1-adamantyl)methyl]-5-methylthiophene?
The canonical SMILES for 3-bromo-2-[chloro-(3,5-dimethyl-1-adamantyl)methyl]-5-methylthiophene is Cc1cc(Br)c(C(Cl)C23CC4CC(C)(CC(C)(C4)C2)C3)s1.
What is the InChIKey of 3-bromo-2-[chloro-(3,5-dimethyl-1-adamantyl)methyl]-5-methylthiophene?
The InChIKey is JEZVVKQBNIQPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrClS/c1-11-4-13(19)14(21-11)15(20)18-7-12-5-16(2,9-18)8-17(3,6-12)10-18/h4,12,15H,5-10H2,1-3H3.
What are the key properties of 3-bromo-2-[chloro-(3,5-dimethyl-1-adamantyl)methyl]-5-methylthiophene?
3-bromo-2-[chloro-(3,5-dimethyl-1-adamantyl)methyl]-5-methylthiophene has a molecular weight of 387.81 g/mol, XLogP of 7.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[chloro-(3,5-dimethyl-1-adamantyl)methyl]-5-methylthiophene is sourced from PubChem (CID 79999316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).