1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C11H18F3NO4S — CID 87573596

IUPAC1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNCCCC1(C(=O)O)CCCC1S.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17NO2S.C2HF3O2/c10-6-2-5-9(8(11)12)4-1-3-7(9)13;3-2(4,5)1(6)7/h7,13H,1-6,10H2,(H,11,12);(H,6,7)
InChIKeyKCKGVDVQDLJUHS-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.91
Rot. Bonds4

About 1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid

1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 87573596) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID87573596
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Name1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNCCCC1(C(=O)O)CCCC1S.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17NO2S.C2HF3O2/c10-6-2-5-9(8(11)12)4-1-3-7(9)13;3-2(4,5)1(6)7/h7,13H,1-6,10H2,(H,11,12);(H,6,7)
InChIKeyKCKGVDVQDLJUHS-UHFFFAOYSA-N
XLogP1.91
TPSA100.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 87573596) is 1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid is NCCCC1(C(=O)O)CCCC1S.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KCKGVDVQDLJUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S.C2HF3O2/c10-6-2-5-9(8(11)12)4-1-3-7(9)13;3-2(4,5)1(6)7/h7,13H,1-6,10H2,(H,11,12);(H,6,7).
What are the key properties of 1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 317.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87573596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).