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

C19H27BrS — CID 81163831

IUPAC2-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Br)C23CC4CC(C)(CC(C)(C4)C2)C3)s1
InChIInChI=1S/C19H27BrS/c1-12-5-13(2)21-15(12)16(20)19-8-14-6-17(3,10-19)9-18(4,7-14)11-19/h5,14,16H,6-11H2,1-4H3
InChIKeyHNXSSBHZZKUGSA-UHFFFAOYSA-N
MW367.40 g/mol
LogP6.80
Rot. Bonds2

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

2-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-3,5-dimethylthiophene (PubChem CID 81163831) has the molecular formula C19H27BrS and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-3,5-dimethylthiophene
PubChem CID81163831
Molecular FormulaC19H27BrS
Molecular Weight367.40 g/mol
Exact Mass366.10
IUPAC Name2-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Br)C23CC4CC(C)(CC(C)(C4)C2)C3)s1
InChIInChI=1S/C19H27BrS/c1-12-5-13(2)21-15(12)16(20)19-8-14-6-17(3,10-19)9-18(4,7-14)11-19/h5,14,16H,6-11H2,1-4H3
InChIKeyHNXSSBHZZKUGSA-UHFFFAOYSA-N
XLogP6.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.40
LogP ≤ 56.80
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 2-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-3,5-dimethylthiophene?
The IUPAC name of 2-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-3,5-dimethylthiophene (CID 81163831) is 2-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-3,5-dimethylthiophene.
What is the SMILES notation for 2-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-3,5-dimethylthiophene?
The canonical SMILES for 2-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-3,5-dimethylthiophene is Cc1cc(C)c(C(Br)C23CC4CC(C)(CC(C)(C4)C2)C3)s1.
What is the InChIKey of 2-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-3,5-dimethylthiophene?
The InChIKey is HNXSSBHZZKUGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrS/c1-12-5-13(2)21-15(12)16(20)19-8-14-6-17(3,10-19)9-18(4,7-14)11-19/h5,14,16H,6-11H2,1-4H3.
What are the key properties of 2-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-3,5-dimethylthiophene?
2-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-3,5-dimethylthiophene has a molecular weight of 367.40 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-3,5-dimethylthiophene is sourced from PubChem (CID 81163831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).