3-[2-adamantyl(chloro)methyl]-2,5-dibromothiophene

C15H17Br2ClS — CID 81095474

IUPAC3-[2-adamantyl(chloro)methyl]-2,5-dibromothiophene
SMILESClC(c1cc(Br)sc1Br)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H17Br2ClS/c16-12-6-11(15(17)19-12)14(18)13-9-2-7-1-8(4-9)5-10(13)3-7/h6-10,13-14H,1-5H2
InChIKeyNZNRZGRFRYKXSS-UHFFFAOYSA-N
MW424.63 g/mol
LogP6.63
Rot. Bonds2

About 3-[2-adamantyl(chloro)methyl]-2,5-dibromothiophene

3-[2-adamantyl(chloro)methyl]-2,5-dibromothiophene (PubChem CID 81095474) has the molecular formula C15H17Br2ClS and a molecular weight of 424.63 g/mol. Its IUPAC name is 3-[2-adamantyl(chloro)methyl]-2,5-dibromothiophene.

Molecular Properties

Compound Name3-[2-adamantyl(chloro)methyl]-2,5-dibromothiophene
PubChem CID81095474
Molecular FormulaC15H17Br2ClS
Molecular Weight424.63 g/mol
Exact Mass421.91
IUPAC Name3-[2-adamantyl(chloro)methyl]-2,5-dibromothiophene
SMILESClC(c1cc(Br)sc1Br)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H17Br2ClS/c16-12-6-11(15(17)19-12)14(18)13-9-2-7-1-8(4-9)5-10(13)3-7/h6-10,13-14H,1-5H2
InChIKeyNZNRZGRFRYKXSS-UHFFFAOYSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 56.63
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-[2-adamantyl(chloro)methyl]-2,5-dibromothiophene?
The IUPAC name of 3-[2-adamantyl(chloro)methyl]-2,5-dibromothiophene (CID 81095474) is 3-[2-adamantyl(chloro)methyl]-2,5-dibromothiophene.
What is the SMILES notation for 3-[2-adamantyl(chloro)methyl]-2,5-dibromothiophene?
The canonical SMILES for 3-[2-adamantyl(chloro)methyl]-2,5-dibromothiophene is ClC(c1cc(Br)sc1Br)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-[2-adamantyl(chloro)methyl]-2,5-dibromothiophene?
The InChIKey is NZNRZGRFRYKXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2ClS/c16-12-6-11(15(17)19-12)14(18)13-9-2-7-1-8(4-9)5-10(13)3-7/h6-10,13-14H,1-5H2.
What are the key properties of 3-[2-adamantyl(chloro)methyl]-2,5-dibromothiophene?
3-[2-adamantyl(chloro)methyl]-2,5-dibromothiophene has a molecular weight of 424.63 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-adamantyl(chloro)methyl]-2,5-dibromothiophene is sourced from PubChem (CID 81095474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).