2-[[1-(bromomethyl)cyclohexyl]methyl]-5-ethylthiophene

C14H21BrS — CID 66049979

IUPAC2-[[1-(bromomethyl)cyclohexyl]methyl]-5-ethylthiophene
SMILESCCc1ccc(CC2(CBr)CCCCC2)s1
InChIInChI=1S/C14H21BrS/c1-2-12-6-7-13(16-12)10-14(11-15)8-4-3-5-9-14/h6-7H,2-5,8-11H2,1H3
InChIKeyHZQSBUOZGHSQFJ-UHFFFAOYSA-N
MW301.29 g/mol
LogP5.20
Rot. Bonds4

About 2-[[1-(bromomethyl)cyclohexyl]methyl]-5-ethylthiophene

2-[[1-(bromomethyl)cyclohexyl]methyl]-5-ethylthiophene (PubChem CID 66049979) has the molecular formula C14H21BrS and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclohexyl]methyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclohexyl]methyl]-5-ethylthiophene
PubChem CID66049979
Molecular FormulaC14H21BrS
Molecular Weight301.29 g/mol
Exact Mass300.05
IUPAC Name2-[[1-(bromomethyl)cyclohexyl]methyl]-5-ethylthiophene
SMILESCCc1ccc(CC2(CBr)CCCCC2)s1
InChIInChI=1S/C14H21BrS/c1-2-12-6-7-13(16-12)10-14(11-15)8-4-3-5-9-14/h6-7H,2-5,8-11H2,1H3
InChIKeyHZQSBUOZGHSQFJ-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.29
LogP ≤ 55.20
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-[[1-(bromomethyl)cyclohexyl]methyl]-5-ethylthiophene?
The IUPAC name of 2-[[1-(bromomethyl)cyclohexyl]methyl]-5-ethylthiophene (CID 66049979) is 2-[[1-(bromomethyl)cyclohexyl]methyl]-5-ethylthiophene.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclohexyl]methyl]-5-ethylthiophene?
The canonical SMILES for 2-[[1-(bromomethyl)cyclohexyl]methyl]-5-ethylthiophene is CCc1ccc(CC2(CBr)CCCCC2)s1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclohexyl]methyl]-5-ethylthiophene?
The InChIKey is HZQSBUOZGHSQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrS/c1-2-12-6-7-13(16-12)10-14(11-15)8-4-3-5-9-14/h6-7H,2-5,8-11H2,1H3.
What are the key properties of 2-[[1-(bromomethyl)cyclohexyl]methyl]-5-ethylthiophene?
2-[[1-(bromomethyl)cyclohexyl]methyl]-5-ethylthiophene has a molecular weight of 301.29 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclohexyl]methyl]-5-ethylthiophene is sourced from PubChem (CID 66049979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).