2-(thian-4-ylamino)acetic acid

C7H13NO2S — CID 43511382

IUPAC2-(thian-4-ylamino)acetic acid
SMILESO=C(O)CNC1CCSCC1
InChIInChI=1S/C7H13NO2S/c9-7(10)5-8-6-1-3-11-4-2-6/h6,8H,1-5H2,(H,9,10)
InChIKeyOAVONHVCBWPXBO-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.56
Rot. Bonds3

About 2-(thian-4-ylamino)acetic acid

2-(thian-4-ylamino)acetic acid (PubChem CID 43511382) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 2-(thian-4-ylamino)acetic acid.

Molecular Properties

Compound Name2-(thian-4-ylamino)acetic acid
PubChem CID43511382
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name2-(thian-4-ylamino)acetic acid
SMILESO=C(O)CNC1CCSCC1
InChIInChI=1S/C7H13NO2S/c9-7(10)5-8-6-1-3-11-4-2-6/h6,8H,1-5H2,(H,9,10)
InChIKeyOAVONHVCBWPXBO-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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Related Compounds

2-(cyclopropylamino)acetic acid
CID 21197388
2-(thian-3-ylamino)acetic acid
CID 62872146
sodium;2-(cyclohexylamino)acetic acid;hydroxide
CID 164959041
N-cyclohexyl-2-(thian-4-ylamino)acetamide
CID 115621808
propan-2-yl 2-(thian-4-ylamino)acetate
CID 115627172
acetic acid;2-[(4-aminocyclohexyl)amino]acetic acid;cyclohexane-1,4-diamine
CID 67721530
2-[(1-acetylpiperidin-4-yl)amino]acetic acid
CID 22034312
2-(cyclohexylamino)acetic acid;cyclopentanecarboxylic acid
CID 174421767
2-[(1-ethylpiperidin-4-yl)amino]acetic acid
CID 43135208
3-(thiolan-3-ylamino)propanoic acid
CID 43139948
3-methyl-3-(thian-4-yl)butanoic acid
CID 83819551
2-[[2-(cyclopentylamino)acetyl]amino]acetic acid
CID 61158187

Frequently Asked Questions

What is the IUPAC name of 2-(thian-4-ylamino)acetic acid?
The IUPAC name of 2-(thian-4-ylamino)acetic acid (CID 43511382) is 2-(thian-4-ylamino)acetic acid.
What is the SMILES notation for 2-(thian-4-ylamino)acetic acid?
The canonical SMILES for 2-(thian-4-ylamino)acetic acid is O=C(O)CNC1CCSCC1.
What is the InChIKey of 2-(thian-4-ylamino)acetic acid?
The InChIKey is OAVONHVCBWPXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c9-7(10)5-8-6-1-3-11-4-2-6/h6,8H,1-5H2,(H,9,10).
What are the key properties of 2-(thian-4-ylamino)acetic acid?
2-(thian-4-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-4-ylamino)acetic acid is sourced from PubChem (CID 43511382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).