3-(aminomethyl)-4-thiophen-3-ylbutanoic acid

C9H13NO2S — CID 10198101

IUPAC3-(aminomethyl)-4-thiophen-3-ylbutanoic acid
SMILESNCC(CC(=O)O)Cc1ccsc1
InChIInChI=1S/C9H13NO2S/c10-5-8(4-9(11)12)3-7-1-2-13-6-7/h1-2,6,8H,3-5,10H2,(H,11,12)
InChIKeyDZFWQAKTRWBNFX-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.34
Rot. Bonds5

About 3-(aminomethyl)-4-thiophen-3-ylbutanoic acid

3-(aminomethyl)-4-thiophen-3-ylbutanoic acid (PubChem CID 10198101) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-(aminomethyl)-4-thiophen-3-ylbutanoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4-thiophen-3-ylbutanoic acid
PubChem CID10198101
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name3-(aminomethyl)-4-thiophen-3-ylbutanoic acid
SMILESNCC(CC(=O)O)Cc1ccsc1
InChIInChI=1S/C9H13NO2S/c10-5-8(4-9(11)12)3-7-1-2-13-6-7/h1-2,6,8H,3-5,10H2,(H,11,12)
InChIKeyDZFWQAKTRWBNFX-UHFFFAOYSA-N
XLogP1.34
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-thiophen-3-ylbutanoic acid?
The IUPAC name of 3-(aminomethyl)-4-thiophen-3-ylbutanoic acid (CID 10198101) is 3-(aminomethyl)-4-thiophen-3-ylbutanoic acid.
What is the SMILES notation for 3-(aminomethyl)-4-thiophen-3-ylbutanoic acid?
The canonical SMILES for 3-(aminomethyl)-4-thiophen-3-ylbutanoic acid is NCC(CC(=O)O)Cc1ccsc1.
What is the InChIKey of 3-(aminomethyl)-4-thiophen-3-ylbutanoic acid?
The InChIKey is DZFWQAKTRWBNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c10-5-8(4-9(11)12)3-7-1-2-13-6-7/h1-2,6,8H,3-5,10H2,(H,11,12).
What are the key properties of 3-(aminomethyl)-4-thiophen-3-ylbutanoic acid?
3-(aminomethyl)-4-thiophen-3-ylbutanoic acid has a molecular weight of 199.28 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-thiophen-3-ylbutanoic acid is sourced from PubChem (CID 10198101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).