4-bromo-2-(3,3-dimethylcyclohexyl)thiophene

C12H17BrS — CID 165498921

IUPAC4-bromo-2-(3,3-dimethylcyclohexyl)thiophene
SMILESCC1(C)CCCC(c2cc(Br)cs2)C1
InChIInChI=1S/C12H17BrS/c1-12(2)5-3-4-9(7-12)11-6-10(13)8-14-11/h6,8-9H,3-5,7H2,1-2H3
InChIKeyNXQGMSPOIKXJNK-UHFFFAOYSA-N
MW273.24 g/mol
LogP5.19
Rot. Bonds1

About 4-bromo-2-(3,3-dimethylcyclohexyl)thiophene

4-bromo-2-(3,3-dimethylcyclohexyl)thiophene (PubChem CID 165498921) has the molecular formula C12H17BrS and a molecular weight of 273.24 g/mol. Its IUPAC name is 4-bromo-2-(3,3-dimethylcyclohexyl)thiophene.

Molecular Properties

Compound Name4-bromo-2-(3,3-dimethylcyclohexyl)thiophene
PubChem CID165498921
Molecular FormulaC12H17BrS
Molecular Weight273.24 g/mol
Exact Mass272.02
IUPAC Name4-bromo-2-(3,3-dimethylcyclohexyl)thiophene
SMILESCC1(C)CCCC(c2cc(Br)cs2)C1
InChIInChI=1S/C12H17BrS/c1-12(2)5-3-4-9(7-12)11-6-10(13)8-14-11/h6,8-9H,3-5,7H2,1-2H3
InChIKeyNXQGMSPOIKXJNK-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.24
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,3-dimethylcyclohexyl)thiophene?
The IUPAC name of 4-bromo-2-(3,3-dimethylcyclohexyl)thiophene (CID 165498921) is 4-bromo-2-(3,3-dimethylcyclohexyl)thiophene.
What is the SMILES notation for 4-bromo-2-(3,3-dimethylcyclohexyl)thiophene?
The canonical SMILES for 4-bromo-2-(3,3-dimethylcyclohexyl)thiophene is CC1(C)CCCC(c2cc(Br)cs2)C1.
What is the InChIKey of 4-bromo-2-(3,3-dimethylcyclohexyl)thiophene?
The InChIKey is NXQGMSPOIKXJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrS/c1-12(2)5-3-4-9(7-12)11-6-10(13)8-14-11/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of 4-bromo-2-(3,3-dimethylcyclohexyl)thiophene?
4-bromo-2-(3,3-dimethylcyclohexyl)thiophene has a molecular weight of 273.24 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,3-dimethylcyclohexyl)thiophene is sourced from PubChem (CID 165498921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).