3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid

C14H18BrNO2S — CID 79634675

IUPAC3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(Sc2cccc(Br)c2)C1
InChIInChI=1S/C14H18BrNO2S/c1-16-14(13(17)18)7-3-6-12(9-14)19-11-5-2-4-10(15)8-11/h2,4-5,8,12,16H,3,6-7,9H2,1H3,(H,17,18)
InChIKeyOGQJMVJHYOTKRS-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.53
Rot. Bonds4

About 3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid

3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid (PubChem CID 79634675) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
PubChem CID79634675
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(Sc2cccc(Br)c2)C1
InChIInChI=1S/C14H18BrNO2S/c1-16-14(13(17)18)7-3-6-12(9-14)19-11-5-2-4-10(15)8-11/h2,4-5,8,12,16H,3,6-7,9H2,1H3,(H,17,18)
InChIKeyOGQJMVJHYOTKRS-UHFFFAOYSA-N
XLogP3.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid (CID 79634675) is 3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid is CNC1(C(=O)O)CCCC(Sc2cccc(Br)c2)C1.
What is the InChIKey of 3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid?
The InChIKey is OGQJMVJHYOTKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c1-16-14(13(17)18)7-3-6-12(9-14)19-11-5-2-4-10(15)8-11/h2,4-5,8,12,16H,3,6-7,9H2,1H3,(H,17,18).
What are the key properties of 3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid?
3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid has a molecular weight of 344.27 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79634675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).