2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]ethanol

C9H8N2O3S2 — CID 43451462

IUPAC2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]ethanol
SMILESO=[N+]([O-])c1c(SCCO)ccc2scnc12
InChIInChI=1S/C9H8N2O3S2/c12-3-4-15-7-2-1-6-8(10-5-16-6)9(7)11(13)14/h1-2,5,12H,3-4H2
InChIKeyRJXHIBZRUKPGDI-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.29
Rot. Bonds4

About 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]ethanol

2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]ethanol (PubChem CID 43451462) has the molecular formula C9H8N2O3S2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]ethanol
PubChem CID43451462
Molecular FormulaC9H8N2O3S2
Molecular Weight256.31 g/mol
Exact Mass256.00
IUPAC Name2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]ethanol
SMILESO=[N+]([O-])c1c(SCCO)ccc2scnc12
InChIInChI=1S/C9H8N2O3S2/c12-3-4-15-7-2-1-6-8(10-5-16-6)9(7)11(13)14/h1-2,5,12H,3-4H2
InChIKeyRJXHIBZRUKPGDI-UHFFFAOYSA-N
XLogP2.29
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]ethanol?
The IUPAC name of 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]ethanol (CID 43451462) is 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]ethanol.
What is the SMILES notation for 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]ethanol?
The canonical SMILES for 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]ethanol is O=[N+]([O-])c1c(SCCO)ccc2scnc12.
What is the InChIKey of 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]ethanol?
The InChIKey is RJXHIBZRUKPGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S2/c12-3-4-15-7-2-1-6-8(10-5-16-6)9(7)11(13)14/h1-2,5,12H,3-4H2.
What are the key properties of 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]ethanol?
2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]ethanol has a molecular weight of 256.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]ethanol is sourced from PubChem (CID 43451462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).