3-bromo-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophene

C14H21BrOS — CID 63458381

IUPAC3-bromo-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophene
SMILESCC1CC(OCc2sccc2Br)CC(C)(C)C1
InChIInChI=1S/C14H21BrOS/c1-10-6-11(8-14(2,3)7-10)16-9-13-12(15)4-5-17-13/h4-5,10-11H,6-9H2,1-3H3
InChIKeyMPJDVINFQSESJU-UHFFFAOYSA-N
MW317.29 g/mol
LogP5.24
Rot. Bonds3

About 3-bromo-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophene

3-bromo-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophene (PubChem CID 63458381) has the molecular formula C14H21BrOS and a molecular weight of 317.29 g/mol. Its IUPAC name is 3-bromo-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophene
PubChem CID63458381
Molecular FormulaC14H21BrOS
Molecular Weight317.29 g/mol
Exact Mass316.05
IUPAC Name3-bromo-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophene
SMILESCC1CC(OCc2sccc2Br)CC(C)(C)C1
InChIInChI=1S/C14H21BrOS/c1-10-6-11(8-14(2,3)7-10)16-9-13-12(15)4-5-17-13/h4-5,10-11H,6-9H2,1-3H3
InChIKeyMPJDVINFQSESJU-UHFFFAOYSA-N
XLogP5.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.29
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophene?
The IUPAC name of 3-bromo-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophene (CID 63458381) is 3-bromo-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophene.
What is the SMILES notation for 3-bromo-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophene?
The canonical SMILES for 3-bromo-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophene is CC1CC(OCc2sccc2Br)CC(C)(C)C1.
What is the InChIKey of 3-bromo-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophene?
The InChIKey is MPJDVINFQSESJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrOS/c1-10-6-11(8-14(2,3)7-10)16-9-13-12(15)4-5-17-13/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 3-bromo-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophene?
3-bromo-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophene has a molecular weight of 317.29 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophene is sourced from PubChem (CID 63458381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).