(2R,3S)-2-azaniumyl-3-hydroxy-3-thiophen-2-ylpropanoate

C7H9NO3S — CID 6994522

IUPAC(2R,3S)-2-azaniumyl-3-hydroxy-3-thiophen-2-ylpropanoate
SMILES[NH3+][C@@H](C(=O)[O-])[C@H](O)c1cccs1
InChIInChI=1S/C7H9NO3S/c8-5(7(10)11)6(9)4-2-1-3-12-4/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m1/s1
InChIKeyGNUCLSFLDHLOBV-PHDIDXHHSA-N
MW187.22 g/mol
LogP-1.86
Rot. Bonds3

About (2R,3S)-2-azaniumyl-3-hydroxy-3-thiophen-2-ylpropanoate

(2R,3S)-2-azaniumyl-3-hydroxy-3-thiophen-2-ylpropanoate (PubChem CID 6994522) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is (2R,3S)-2-azaniumyl-3-hydroxy-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name(2R,3S)-2-azaniumyl-3-hydroxy-3-thiophen-2-ylpropanoate
PubChem CID6994522
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name(2R,3S)-2-azaniumyl-3-hydroxy-3-thiophen-2-ylpropanoate
SMILES[NH3+][C@@H](C(=O)[O-])[C@H](O)c1cccs1
InChIInChI=1S/C7H9NO3S/c8-5(7(10)11)6(9)4-2-1-3-12-4/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m1/s1
InChIKeyGNUCLSFLDHLOBV-PHDIDXHHSA-N
XLogP-1.86
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 5-1.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-dithiophen-2-ylethane-1,2-diol
CID 11128014
(2S,3S)-2-amino-3-hydroxy-3-thiophen-2-ylpropanoic acid
CID 6994519
3-hydroxy-2-(4-phenylphenyl)-3-thiophen-2-ylpropanoic acid
CID 50878491
potassium 2-propan-2-yloxy-2-thiophen-2-ylacetate
CID 166597544
1-hydroxy-1-thiophen-2-ylpropan-2-one
CID 15048018
(1R,2R)-3-methyl-1-thiophen-2-ylbutane-1,2-diol
CID 138661529
S-(2,2-dithiophen-2-ylacetyl)sulfanyl 2,2-dithiophen-2-ylethanethioate
CID 141308355
2-bromo-1-thiophen-2-ylpropan-1-ol
CID 116863277
1-thiophen-2-ylpropane-1,2,3-triol
CID 59769549
3-ethyl-1-thiophen-2-ylpentane-1,2-diol
CID 103459851
2-methylsulfonyl-1-thiophen-2-ylpropan-1-ol
CID 104521074
1-amino-1-thiophen-2-ylpropan-2-one
CID 55294508

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-azaniumyl-3-hydroxy-3-thiophen-2-ylpropanoate?
The IUPAC name of (2R,3S)-2-azaniumyl-3-hydroxy-3-thiophen-2-ylpropanoate (CID 6994522) is (2R,3S)-2-azaniumyl-3-hydroxy-3-thiophen-2-ylpropanoate.
What is the SMILES notation for (2R,3S)-2-azaniumyl-3-hydroxy-3-thiophen-2-ylpropanoate?
The canonical SMILES for (2R,3S)-2-azaniumyl-3-hydroxy-3-thiophen-2-ylpropanoate is [NH3+][C@@H](C(=O)[O-])[C@H](O)c1cccs1.
What is the InChIKey of (2R,3S)-2-azaniumyl-3-hydroxy-3-thiophen-2-ylpropanoate?
The InChIKey is GNUCLSFLDHLOBV-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H9NO3S/c8-5(7(10)11)6(9)4-2-1-3-12-4/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m1/s1.
What are the key properties of (2R,3S)-2-azaniumyl-3-hydroxy-3-thiophen-2-ylpropanoate?
(2R,3S)-2-azaniumyl-3-hydroxy-3-thiophen-2-ylpropanoate has a molecular weight of 187.22 g/mol, XLogP of -1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-azaniumyl-3-hydroxy-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 6994522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).