2-[3-(aminomethyl)thiolan-3-yl]acetic acid

C7H13NO2S — CID 66098933

IUPAC2-[3-(aminomethyl)thiolan-3-yl]acetic acid
SMILESNCC1(CC(=O)O)CCSC1
InChIInChI=1S/C7H13NO2S/c8-4-7(3-6(9)10)1-2-11-5-7/h1-5,8H2,(H,9,10)
InChIKeyNKUDUAZACGLZCV-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.54
Rot. Bonds3

About 2-[3-(aminomethyl)thiolan-3-yl]acetic acid

2-[3-(aminomethyl)thiolan-3-yl]acetic acid (PubChem CID 66098933) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 2-[3-(aminomethyl)thiolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(aminomethyl)thiolan-3-yl]acetic acid
PubChem CID66098933
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name2-[3-(aminomethyl)thiolan-3-yl]acetic acid
SMILESNCC1(CC(=O)O)CCSC1
InChIInChI=1S/C7H13NO2S/c8-4-7(3-6(9)10)1-2-11-5-7/h1-5,8H2,(H,9,10)
InChIKeyNKUDUAZACGLZCV-UHFFFAOYSA-N
XLogP0.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(fluoromethyl)thiolan-3-yl]methanamine
CID 84763157
methyl 2-[3-(aminomethyl)thian-3-yl]acetate
CID 66097444
[4-(aminomethyl)thian-4-yl]methanol
CID 68970829
2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrobromide
CID 66875980
sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate
CID 18668043
2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetic acid
CID 10776157
2-[3-(2-aminopropan-2-yl)thiolan-3-yl]acetic acid
CID 66089316
2-[4-(aminomethyl)oxan-4-yl]acetic acid;hydrochloride
CID 45260303
2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid
CID 83908673
2-[1-(aminomethyl)-3,3,4,4-tetradeuteriocyclohexyl]acetic acid
CID 25217867
2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid
CID 79955999
2-[3-(aminomethyl)-3-bicyclo[3.1.0]hexanyl]acetic acid
CID 11557357

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)thiolan-3-yl]acetic acid?
The IUPAC name of 2-[3-(aminomethyl)thiolan-3-yl]acetic acid (CID 66098933) is 2-[3-(aminomethyl)thiolan-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(aminomethyl)thiolan-3-yl]acetic acid?
The canonical SMILES for 2-[3-(aminomethyl)thiolan-3-yl]acetic acid is NCC1(CC(=O)O)CCSC1.
What is the InChIKey of 2-[3-(aminomethyl)thiolan-3-yl]acetic acid?
The InChIKey is NKUDUAZACGLZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c8-4-7(3-6(9)10)1-2-11-5-7/h1-5,8H2,(H,9,10).
What are the key properties of 2-[3-(aminomethyl)thiolan-3-yl]acetic acid?
2-[3-(aminomethyl)thiolan-3-yl]acetic acid has a molecular weight of 175.25 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)thiolan-3-yl]acetic acid is sourced from PubChem (CID 66098933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).