(3R)-3-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-5-nitrobenzimidazol-1-yl]thiolane 1,1-dioxide

C15H17N3O6S3 — CID 27126896

IUPAC(3R)-3-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-5-nitrobenzimidazol-1-yl]thiolane 1,1-dioxide
SMILESO=[N+]([O-])c1ccc2c(c1)nc(S[C@H]1CCS(=O)(=O)C1)n2[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H17N3O6S3/c19-18(20)10-1-2-14-13(7-10)16-15(25-12-4-6-27(23,24)9-12)17(14)11-3-5-26(21,22)8-11/h1-2,7,11-12H,3-6,8-9H2/t11-,12+/m1/s1
InChIKeyOQLUXNIVAGDCHF-NEPJUHHUSA-N
MW431.52 g/mol
LogP1.58
Rot. Bonds4

About (3R)-3-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-5-nitrobenzimidazol-1-yl]thiolane 1,1-dioxide

(3R)-3-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-5-nitrobenzimidazol-1-yl]thiolane 1,1-dioxide (PubChem CID 27126896) has the molecular formula C15H17N3O6S3 and a molecular weight of 431.52 g/mol. Its IUPAC name is (3R)-3-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-5-nitrobenzimidazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-5-nitrobenzimidazol-1-yl]thiolane 1,1-dioxide
PubChem CID27126896
Molecular FormulaC15H17N3O6S3
Molecular Weight431.52 g/mol
Exact Mass431.03
IUPAC Name(3R)-3-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-5-nitrobenzimidazol-1-yl]thiolane 1,1-dioxide
SMILESO=[N+]([O-])c1ccc2c(c1)nc(S[C@H]1CCS(=O)(=O)C1)n2[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H17N3O6S3/c19-18(20)10-1-2-14-13(7-10)16-15(25-12-4-6-27(23,24)9-12)17(14)11-3-5-26(21,22)8-11/h1-2,7,11-12H,3-6,8-9H2/t11-,12+/m1/s1
InChIKeyOQLUXNIVAGDCHF-NEPJUHHUSA-N
XLogP1.58
TPSA129.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-5-nitrobenzimidazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-5-nitrobenzimidazol-1-yl]thiolane 1,1-dioxide (CID 27126896) is (3R)-3-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-5-nitrobenzimidazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-5-nitrobenzimidazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-5-nitrobenzimidazol-1-yl]thiolane 1,1-dioxide is O=[N+]([O-])c1ccc2c(c1)nc(S[C@H]1CCS(=O)(=O)C1)n2[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-3-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-5-nitrobenzimidazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is OQLUXNIVAGDCHF-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H17N3O6S3/c19-18(20)10-1-2-14-13(7-10)16-15(25-12-4-6-27(23,24)9-12)17(14)11-3-5-26(21,22)8-11/h1-2,7,11-12H,3-6,8-9H2/t11-,12+/m1/s1.
What are the key properties of (3R)-3-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-5-nitrobenzimidazol-1-yl]thiolane 1,1-dioxide?
(3R)-3-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-5-nitrobenzimidazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 431.52 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-5-nitrobenzimidazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 27126896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).