2-(thian-3-ylamino)acetic acid

C7H13NO2S — CID 62872146

IUPAC2-(thian-3-ylamino)acetic acid
SMILESO=C(O)CNC1CCCSC1
InChIInChI=1S/C7H13NO2S/c9-7(10)4-8-6-2-1-3-11-5-6/h6,8H,1-5H2,(H,9,10)
InChIKeyNBMLTGVKJWBYMU-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.56
Rot. Bonds3

About 2-(thian-3-ylamino)acetic acid

2-(thian-3-ylamino)acetic acid (PubChem CID 62872146) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 2-(thian-3-ylamino)acetic acid.

Molecular Properties

Compound Name2-(thian-3-ylamino)acetic acid
PubChem CID62872146
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name2-(thian-3-ylamino)acetic acid
SMILESO=C(O)CNC1CCCSC1
InChIInChI=1S/C7H13NO2S/c9-7(10)4-8-6-2-1-3-11-5-6/h6,8H,1-5H2,(H,9,10)
InChIKeyNBMLTGVKJWBYMU-UHFFFAOYSA-N
XLogP0.56
TPSA49.33 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 ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(thian-3-ylamino)acetic acid?
The IUPAC name of 2-(thian-3-ylamino)acetic acid (CID 62872146) is 2-(thian-3-ylamino)acetic acid.
What is the SMILES notation for 2-(thian-3-ylamino)acetic acid?
The canonical SMILES for 2-(thian-3-ylamino)acetic acid is O=C(O)CNC1CCCSC1.
What is the InChIKey of 2-(thian-3-ylamino)acetic acid?
The InChIKey is NBMLTGVKJWBYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c9-7(10)4-8-6-2-1-3-11-5-6/h6,8H,1-5H2,(H,9,10).
What are the key properties of 2-(thian-3-ylamino)acetic acid?
2-(thian-3-ylamino)acetic acid has a molecular weight of 175.25 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-3-ylamino)acetic acid is sourced from PubChem (CID 62872146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).