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

C16H20BrClS — CID 102765040

IUPAC5-[2-adamantyl(bromo)methyl]-2-chloro-3-methylthiophene
SMILESCc1cc(C(Br)C2C3CC4CC(C3)CC2C4)sc1Cl
InChIInChI=1S/C16H20BrClS/c1-8-2-13(19-16(8)18)15(17)14-11-4-9-3-10(6-11)7-12(14)5-9/h2,9-12,14-15H,3-7H2,1H3
InChIKeyGPBMIUOUUIIVBR-UHFFFAOYSA-N
MW359.76 g/mol
LogP6.22
Rot. Bonds2

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

5-[2-adamantyl(bromo)methyl]-2-chloro-3-methylthiophene (PubChem CID 102765040) has the molecular formula C16H20BrClS and a molecular weight of 359.76 g/mol. Its IUPAC name is 5-[2-adamantyl(bromo)methyl]-2-chloro-3-methylthiophene.

Molecular Properties

Compound Name5-[2-adamantyl(bromo)methyl]-2-chloro-3-methylthiophene
PubChem CID102765040
Molecular FormulaC16H20BrClS
Molecular Weight359.76 g/mol
Exact Mass358.02
IUPAC Name5-[2-adamantyl(bromo)methyl]-2-chloro-3-methylthiophene
SMILESCc1cc(C(Br)C2C3CC4CC(C3)CC2C4)sc1Cl
InChIInChI=1S/C16H20BrClS/c1-8-2-13(19-16(8)18)15(17)14-11-4-9-3-10(6-11)7-12(14)5-9/h2,9-12,14-15H,3-7H2,1H3
InChIKeyGPBMIUOUUIIVBR-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.76
LogP ≤ 56.22
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

5-[bromo-(2-methylcyclopropyl)methyl]-2-chloro-3-methylthiophene
CID 102764964
5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene
CID 102765001
5-[2-adamantyl(chloro)methyl]-2-bromo-3-methylthiophene
CID 81095878
3-[2-adamantyl(bromo)methyl]-2,5-dimethylthiophene
CID 81096405
5-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2-chloro-3-methylthiophene
CID 102764636
2-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-3-methyloxolane
CID 102764987
2-chloro-5-[chloro-(1-methylcyclopentyl)methyl]-3-methylthiophene
CID 102764691
2-[bromo-(3,4-dichlorophenyl)methyl]adamantane
CID 81099309
(1S)-1-(5-chloro-4-methylthiophen-2-yl)ethanol
CID 102765292
5-[bromo-(4-propan-2-ylphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764996
5-[bromo-(5-chlorothiophen-2-yl)methyl]-2-chloro-3-methylthiophene
CID 102764894
5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chloro-3-methylthiophene
CID 102765037

Frequently Asked Questions

What is the IUPAC name of 5-[2-adamantyl(bromo)methyl]-2-chloro-3-methylthiophene?
The IUPAC name of 5-[2-adamantyl(bromo)methyl]-2-chloro-3-methylthiophene (CID 102765040) is 5-[2-adamantyl(bromo)methyl]-2-chloro-3-methylthiophene.
What is the SMILES notation for 5-[2-adamantyl(bromo)methyl]-2-chloro-3-methylthiophene?
The canonical SMILES for 5-[2-adamantyl(bromo)methyl]-2-chloro-3-methylthiophene is Cc1cc(C(Br)C2C3CC4CC(C3)CC2C4)sc1Cl.
What is the InChIKey of 5-[2-adamantyl(bromo)methyl]-2-chloro-3-methylthiophene?
The InChIKey is GPBMIUOUUIIVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClS/c1-8-2-13(19-16(8)18)15(17)14-11-4-9-3-10(6-11)7-12(14)5-9/h2,9-12,14-15H,3-7H2,1H3.
What are the key properties of 5-[2-adamantyl(bromo)methyl]-2-chloro-3-methylthiophene?
5-[2-adamantyl(bromo)methyl]-2-chloro-3-methylthiophene has a molecular weight of 359.76 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-adamantyl(bromo)methyl]-2-chloro-3-methylthiophene is sourced from PubChem (CID 102765040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).