(2S)-1-sulfidopyrrolidin-1-ium-2-carboxylic acid

C5H9NO2S — CID 139927047

IUPAC(2S)-1-sulfidopyrrolidin-1-ium-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[NH+]1[S-]
InChIInChI=1S/C5H9NO2S/c7-5(8)4-2-1-3-6(4)9/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
InChIKeyHHAGAXKTCNNLRW-BYPYZUCNSA-N
MW147.20 g/mol
LogP-1.42
Rot. Bonds1

About (2S)-1-sulfidopyrrolidin-1-ium-2-carboxylic acid

(2S)-1-sulfidopyrrolidin-1-ium-2-carboxylic acid (PubChem CID 139927047) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is (2S)-1-sulfidopyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-sulfidopyrrolidin-1-ium-2-carboxylic acid
PubChem CID139927047
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name(2S)-1-sulfidopyrrolidin-1-ium-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[NH+]1[S-]
InChIInChI=1S/C5H9NO2S/c7-5(8)4-2-1-3-6(4)9/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
InChIKeyHHAGAXKTCNNLRW-BYPYZUCNSA-N
XLogP-1.42
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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cyclopentanecarboxylic acid;indigane
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cyclotetracosanecarboxylic acid
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cyclooctadecane-1,7,13-tricarboxylic acid
CID 10715056
cyclohexanecarboxylic acid
CID 11286469
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
cyclobutanecarboxylic acid;hydrofluoride
CID 161438543
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
1-benzylpyrrolidin-1-ium-2-carboxylate
CID 4740618
6-oxabicyclo[3.1.1]heptane-7-carboxylic acid
CID 142745301
piperidine-1,2,6-tricarboxylic acid
CID 22987898
(2S)-1-methylpiperidin-1-ium-2-carboxylate
CID 6993265

Frequently Asked Questions

What is the IUPAC name of (2S)-1-sulfidopyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (2S)-1-sulfidopyrrolidin-1-ium-2-carboxylic acid (CID 139927047) is (2S)-1-sulfidopyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (2S)-1-sulfidopyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (2S)-1-sulfidopyrrolidin-1-ium-2-carboxylic acid is O=C(O)[C@@H]1CCC[NH+]1[S-].
What is the InChIKey of (2S)-1-sulfidopyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is HHAGAXKTCNNLRW-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H9NO2S/c7-5(8)4-2-1-3-6(4)9/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1.
What are the key properties of (2S)-1-sulfidopyrrolidin-1-ium-2-carboxylic acid?
(2S)-1-sulfidopyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 147.20 g/mol, XLogP of -1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-sulfidopyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 139927047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).