1-[1-(4-bromothiophen-2-yl)ethyl]azocane-2-carboxylic acid

C14H20BrNO2S — CID 114239971

IUPAC1-[1-(4-bromothiophen-2-yl)ethyl]azocane-2-carboxylic acid
SMILESCC(c1cc(Br)cs1)N1CCCCCCC1C(=O)O
InChIInChI=1S/C14H20BrNO2S/c1-10(13-8-11(15)9-19-13)16-7-5-3-2-4-6-12(16)14(17)18/h8-10,12H,2-7H2,1H3,(H,17,18)
InChIKeyAUCQDBKFRFYKAB-UHFFFAOYSA-N
MW346.29 g/mol
LogP4.29
Rot. Bonds3

About 1-[1-(4-bromothiophen-2-yl)ethyl]azocane-2-carboxylic acid

1-[1-(4-bromothiophen-2-yl)ethyl]azocane-2-carboxylic acid (PubChem CID 114239971) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 1-[1-(4-bromothiophen-2-yl)ethyl]azocane-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-bromothiophen-2-yl)ethyl]azocane-2-carboxylic acid
PubChem CID114239971
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name1-[1-(4-bromothiophen-2-yl)ethyl]azocane-2-carboxylic acid
SMILESCC(c1cc(Br)cs1)N1CCCCCCC1C(=O)O
InChIInChI=1S/C14H20BrNO2S/c1-10(13-8-11(15)9-19-13)16-7-5-3-2-4-6-12(16)14(17)18/h8-10,12H,2-7H2,1H3,(H,17,18)
InChIKeyAUCQDBKFRFYKAB-UHFFFAOYSA-N
XLogP4.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromothiophen-2-yl)ethyl]azocane-2-carboxylic acid?
The IUPAC name of 1-[1-(4-bromothiophen-2-yl)ethyl]azocane-2-carboxylic acid (CID 114239971) is 1-[1-(4-bromothiophen-2-yl)ethyl]azocane-2-carboxylic acid.
What is the SMILES notation for 1-[1-(4-bromothiophen-2-yl)ethyl]azocane-2-carboxylic acid?
The canonical SMILES for 1-[1-(4-bromothiophen-2-yl)ethyl]azocane-2-carboxylic acid is CC(c1cc(Br)cs1)N1CCCCCCC1C(=O)O.
What is the InChIKey of 1-[1-(4-bromothiophen-2-yl)ethyl]azocane-2-carboxylic acid?
The InChIKey is AUCQDBKFRFYKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-10(13-8-11(15)9-19-13)16-7-5-3-2-4-6-12(16)14(17)18/h8-10,12H,2-7H2,1H3,(H,17,18).
What are the key properties of 1-[1-(4-bromothiophen-2-yl)ethyl]azocane-2-carboxylic acid?
1-[1-(4-bromothiophen-2-yl)ethyl]azocane-2-carboxylic acid has a molecular weight of 346.29 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromothiophen-2-yl)ethyl]azocane-2-carboxylic acid is sourced from PubChem (CID 114239971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).