1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid

C14H18BrNO2S — CID 79583326

IUPAC1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid
SMILESNC1(C(=O)O)CCCC1CCSc1cccc(Br)c1
InChIInChI=1S/C14H18BrNO2S/c15-11-4-1-5-12(9-11)19-8-6-10-3-2-7-14(10,16)13(17)18/h1,4-5,9-10H,2-3,6-8,16H2,(H,17,18)
InChIKeySHSAVLCYSRWCSZ-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.51
Rot. Bonds5

About 1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid

1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid (PubChem CID 79583326) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid
PubChem CID79583326
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid
SMILESNC1(C(=O)O)CCCC1CCSc1cccc(Br)c1
InChIInChI=1S/C14H18BrNO2S/c15-11-4-1-5-12(9-11)19-8-6-10-3-2-7-14(10,16)13(17)18/h1,4-5,9-10H,2-3,6-8,16H2,(H,17,18)
InChIKeySHSAVLCYSRWCSZ-UHFFFAOYSA-N
XLogP3.51
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79555805
1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid
CID 84814036
methyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate
CID 79586985
1-amino-2-[2-(2,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid
CID 79588132
2-[2-(3-bromophenyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79577847
1-amino-2-(2-methylsulfanylethyl)cyclopentane-1-carboxylic acid
CID 79588183
2-[2-(4-bromophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79587982
1-amino-2-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylic acid
CID 103289705
1-amino-2-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]cyclopentane-1-carboxamide
CID 79582299
1-amino-2-(2-tert-butylsulfanylethyl)cyclopentane-1-carboxylic acid
CID 79588358
methyl 1-amino-2-[2-(4-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate
CID 79588025
1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid
CID 66144703

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid (CID 79583326) is 1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid is NC1(C(=O)O)CCCC1CCSc1cccc(Br)c1.
What is the InChIKey of 1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid?
The InChIKey is SHSAVLCYSRWCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c15-11-4-1-5-12(9-11)19-8-6-10-3-2-7-14(10,16)13(17)18/h1,4-5,9-10H,2-3,6-8,16H2,(H,17,18).
What are the key properties of 1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid?
1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid has a molecular weight of 344.27 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79583326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).