1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carboxylic acid

C16H23BrO2S — CID 63402689

IUPAC1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(Cc2cc(Br)cs2)(C(=O)O)CC1
InChIInChI=1S/C16H23BrO2S/c1-15(2,3)11-4-6-16(7-5-11,14(18)19)9-13-8-12(17)10-20-13/h8,10-11H,4-7,9H2,1-3H3,(H,18,19)
InChIKeyXMMCHKWTNPHYKW-UHFFFAOYSA-N
MW359.33 g/mol
LogP5.36
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carboxylic acid

1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carboxylic acid (PubChem CID 63402689) has the molecular formula C16H23BrO2S and a molecular weight of 359.33 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carboxylic acid
PubChem CID63402689
Molecular FormulaC16H23BrO2S
Molecular Weight359.33 g/mol
Exact Mass358.06
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(Cc2cc(Br)cs2)(C(=O)O)CC1
InChIInChI=1S/C16H23BrO2S/c1-15(2,3)11-4-6-16(7-5-11,14(18)19)9-13-8-12(17)10-20-13/h8,10-11H,4-7,9H2,1-3H3,(H,18,19)
InChIKeyXMMCHKWTNPHYKW-UHFFFAOYSA-N
XLogP5.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.33
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carboxylic acid (CID 63402689) is 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carboxylic acid is CC(C)(C)C1CCC(Cc2cc(Br)cs2)(C(=O)O)CC1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carboxylic acid?
The InChIKey is XMMCHKWTNPHYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2S/c1-15(2,3)11-4-6-16(7-5-11,14(18)19)9-13-8-12(17)10-20-13/h8,10-11H,4-7,9H2,1-3H3,(H,18,19).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carboxylic acid?
1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carboxylic acid has a molecular weight of 359.33 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63402689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).