(2R)-5-nitro-2,3-dihydro-1,3-thiazole-2-thiol

C3H4N2O2S2 — CID 155803740

IUPAC(2R)-5-nitro-2,3-dihydro-1,3-thiazole-2-thiol
SMILESO=[N+]([O-])C1=CN[C@H](S)S1
InChIInChI=1S/C3H4N2O2S2/c6-5(7)2-1-4-3(8)9-2/h1,3-4,8H/t3-/m1/s1
InChIKeyGXYJYVXPTXFTHE-GSVOUGTGSA-N
MW164.21 g/mol
LogP0.61
Rot. Bonds1

About (2R)-5-nitro-2,3-dihydro-1,3-thiazole-2-thiol

(2R)-5-nitro-2,3-dihydro-1,3-thiazole-2-thiol (PubChem CID 155803740) has the molecular formula C3H4N2O2S2 and a molecular weight of 164.21 g/mol. Its IUPAC name is (2R)-5-nitro-2,3-dihydro-1,3-thiazole-2-thiol.

Molecular Properties

Compound Name(2R)-5-nitro-2,3-dihydro-1,3-thiazole-2-thiol
PubChem CID155803740
Molecular FormulaC3H4N2O2S2
Molecular Weight164.21 g/mol
Exact Mass163.97
IUPAC Name(2R)-5-nitro-2,3-dihydro-1,3-thiazole-2-thiol
SMILESO=[N+]([O-])C1=CN[C@H](S)S1
InChIInChI=1S/C3H4N2O2S2/c6-5(7)2-1-4-3(8)9-2/h1,3-4,8H/t3-/m1/s1
InChIKeyGXYJYVXPTXFTHE-GSVOUGTGSA-N
XLogP0.61
TPSA55.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-nitro-2,3-dihydro-1,3-thiazole-2-thiol?
The IUPAC name of (2R)-5-nitro-2,3-dihydro-1,3-thiazole-2-thiol (CID 155803740) is (2R)-5-nitro-2,3-dihydro-1,3-thiazole-2-thiol.
What is the SMILES notation for (2R)-5-nitro-2,3-dihydro-1,3-thiazole-2-thiol?
The canonical SMILES for (2R)-5-nitro-2,3-dihydro-1,3-thiazole-2-thiol is O=[N+]([O-])C1=CN[C@H](S)S1.
What is the InChIKey of (2R)-5-nitro-2,3-dihydro-1,3-thiazole-2-thiol?
The InChIKey is GXYJYVXPTXFTHE-GSVOUGTGSA-N. The full InChI is InChI=1S/C3H4N2O2S2/c6-5(7)2-1-4-3(8)9-2/h1,3-4,8H/t3-/m1/s1.
What are the key properties of (2R)-5-nitro-2,3-dihydro-1,3-thiazole-2-thiol?
(2R)-5-nitro-2,3-dihydro-1,3-thiazole-2-thiol has a molecular weight of 164.21 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-nitro-2,3-dihydro-1,3-thiazole-2-thiol is sourced from PubChem (CID 155803740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).