(2R)-2-amino-3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid

C8H10N2O2S2 — CID 18648390

IUPAC(2R)-2-amino-3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid
SMILESN[C@@H](CSc1ccc[nH]c1=S)C(=O)O
InChIInChI=1S/C8H10N2O2S2/c9-5(8(11)12)4-14-6-2-1-3-10-7(6)13/h1-3,5H,4,9H2,(H,10,13)(H,11,12)/t5-/m0/s1
InChIKeyIIIAWQOLSQXVLD-YFKPBYRVSA-N
MW230.31 g/mol
LogP1.25
Rot. Bonds4

About (2R)-2-amino-3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid

(2R)-2-amino-3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid (PubChem CID 18648390) has the molecular formula C8H10N2O2S2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (2R)-2-amino-3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid
PubChem CID18648390
Molecular FormulaC8H10N2O2S2
Molecular Weight230.31 g/mol
Exact Mass230.02
IUPAC Name(2R)-2-amino-3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid
SMILESN[C@@H](CSc1ccc[nH]c1=S)C(=O)O
InChIInChI=1S/C8H10N2O2S2/c9-5(8(11)12)4-14-6-2-1-3-10-7(6)13/h1-3,5H,4,9H2,(H,10,13)(H,11,12)/t5-/m0/s1
InChIKeyIIIAWQOLSQXVLD-YFKPBYRVSA-N
XLogP1.25
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid (CID 18648390) is (2R)-2-amino-3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid is N[C@@H](CSc1ccc[nH]c1=S)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid?
The InChIKey is IIIAWQOLSQXVLD-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H10N2O2S2/c9-5(8(11)12)4-14-6-2-1-3-10-7(6)13/h1-3,5H,4,9H2,(H,10,13)(H,11,12)/t5-/m0/s1.
What are the key properties of (2R)-2-amino-3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid?
(2R)-2-amino-3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid has a molecular weight of 230.31 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 18648390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).