3-bromo-4-(cyclohexen-1-yl)-2,5-dimethylthiophene

C12H15BrS — CID 901560

IUPAC3-bromo-4-(cyclohexen-1-yl)-2,5-dimethylthiophene
SMILESCc1sc(C)c(C2=CCCCC2)c1Br
InChIInChI=1S/C12H15BrS/c1-8-11(12(13)9(2)14-8)10-6-4-3-5-7-10/h6H,3-5,7H2,1-2H3
InChIKeyQWFDYWZVPWYOBC-UHFFFAOYSA-N
MW271.22 g/mol
LogP5.08
Rot. Bonds1

About 3-bromo-4-(cyclohexen-1-yl)-2,5-dimethylthiophene

3-bromo-4-(cyclohexen-1-yl)-2,5-dimethylthiophene (PubChem CID 901560) has the molecular formula C12H15BrS and a molecular weight of 271.22 g/mol. Its IUPAC name is 3-bromo-4-(cyclohexen-1-yl)-2,5-dimethylthiophene.

Molecular Properties

Compound Name3-bromo-4-(cyclohexen-1-yl)-2,5-dimethylthiophene
PubChem CID901560
Molecular FormulaC12H15BrS
Molecular Weight271.22 g/mol
Exact Mass270.01
IUPAC Name3-bromo-4-(cyclohexen-1-yl)-2,5-dimethylthiophene
SMILESCc1sc(C)c(C2=CCCCC2)c1Br
InChIInChI=1S/C12H15BrS/c1-8-11(12(13)9(2)14-8)10-6-4-3-5-7-10/h6H,3-5,7H2,1-2H3
InChIKeyQWFDYWZVPWYOBC-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.22
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(cyclohexen-1-yl)-2,5-dimethylthiophene?
The IUPAC name of 3-bromo-4-(cyclohexen-1-yl)-2,5-dimethylthiophene (CID 901560) is 3-bromo-4-(cyclohexen-1-yl)-2,5-dimethylthiophene.
What is the SMILES notation for 3-bromo-4-(cyclohexen-1-yl)-2,5-dimethylthiophene?
The canonical SMILES for 3-bromo-4-(cyclohexen-1-yl)-2,5-dimethylthiophene is Cc1sc(C)c(C2=CCCCC2)c1Br.
What is the InChIKey of 3-bromo-4-(cyclohexen-1-yl)-2,5-dimethylthiophene?
The InChIKey is QWFDYWZVPWYOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrS/c1-8-11(12(13)9(2)14-8)10-6-4-3-5-7-10/h6H,3-5,7H2,1-2H3.
What are the key properties of 3-bromo-4-(cyclohexen-1-yl)-2,5-dimethylthiophene?
3-bromo-4-(cyclohexen-1-yl)-2,5-dimethylthiophene has a molecular weight of 271.22 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(cyclohexen-1-yl)-2,5-dimethylthiophene is sourced from PubChem (CID 901560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).