2-[2-(4-bromophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid

C16H22BrNO2S — CID 79587982

IUPAC2-[2-(4-bromophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC1CCSc1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO2S/c1-2-18-16(15(19)20)10-3-4-12(16)9-11-21-14-7-5-13(17)6-8-14/h5-8,12,18H,2-4,9-11H2,1H3,(H,19,20)
InChIKeyVYFVWADNAGAFDE-UHFFFAOYSA-N
MW372.33 g/mol
LogP4.16
Rot. Bonds7

About 2-[2-(4-bromophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid

2-[2-(4-bromophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid (PubChem CID 79587982) has the molecular formula C16H22BrNO2S and a molecular weight of 372.33 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
PubChem CID79587982
Molecular FormulaC16H22BrNO2S
Molecular Weight372.33 g/mol
Exact Mass371.06
IUPAC Name2-[2-(4-bromophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC1CCSc1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO2S/c1-2-18-16(15(19)20)10-3-4-12(16)9-11-21-14-7-5-13(17)6-8-14/h5-8,12,18H,2-4,9-11H2,1H3,(H,19,20)
InChIKeyVYFVWADNAGAFDE-UHFFFAOYSA-N
XLogP4.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-chlorophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxamide
CID 79588248
1-(ethylamino)-2-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxylic acid
CID 79588545
1-(ethylamino)-2-[2-(2-methoxyethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
CID 79586535
2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79582767
2-[2-(3,3-dimethylbutoxy)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79588315
methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79555805
1-(ethylamino)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentane-1-carboxylic acid
CID 79581903
1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid
CID 79583326
2-[2-[2-ethoxyethyl(methyl)amino]ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 81062489
1-(ethylamino)-2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carboxamide
CID 79588075
1-(ethylamino)-2-[2-(2-methylcyclohexyl)oxyethyl]cyclopentane-1-carboxylic acid
CID 79586609
2-[2-(2-hydroxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79587670

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[2-(4-bromophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid (CID 79587982) is 2-[2-(4-bromophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid is CCNC1(C(=O)O)CCCC1CCSc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid?
The InChIKey is VYFVWADNAGAFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2S/c1-2-18-16(15(19)20)10-3-4-12(16)9-11-21-14-7-5-13(17)6-8-14/h5-8,12,18H,2-4,9-11H2,1H3,(H,19,20).
What are the key properties of 2-[2-(4-bromophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid?
2-[2-(4-bromophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid has a molecular weight of 372.33 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79587982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).