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

C14H19BrO2S — CID 65394122

IUPAC1-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Cc2cc(Br)cs2)(C(=O)O)CC1
InChIInChI=1S/C14H19BrO2S/c1-2-10-3-5-14(6-4-10,13(16)17)8-12-7-11(15)9-18-12/h7,9-10H,2-6,8H2,1H3,(H,16,17)
InChIKeyHOOUWYWCSTVNAY-UHFFFAOYSA-N
MW331.28 g/mol
LogP4.72
Rot. Bonds4

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

1-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 65394122) has the molecular formula C14H19BrO2S and a molecular weight of 331.28 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID65394122
Molecular FormulaC14H19BrO2S
Molecular Weight331.28 g/mol
Exact Mass330.03
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Cc2cc(Br)cs2)(C(=O)O)CC1
InChIInChI=1S/C14H19BrO2S/c1-2-10-3-5-14(6-4-10,13(16)17)8-12-7-11(15)9-18-12/h7,9-10H,2-6,8H2,1H3,(H,16,17)
InChIKeyHOOUWYWCSTVNAY-UHFFFAOYSA-N
XLogP4.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 54.72
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-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid (CID 65394122) is 1-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(Cc2cc(Br)cs2)(C(=O)O)CC1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is HOOUWYWCSTVNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2S/c1-2-10-3-5-14(6-4-10,13(16)17)8-12-7-11(15)9-18-12/h7,9-10H,2-6,8H2,1H3,(H,16,17).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
1-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 331.28 g/mol, XLogP of 4.72, 4 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-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65394122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).