2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylethanol

C12H16N2O3S — CID 2847207

IUPAC2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylethanol
SMILESO=[N+]([O-])c1ccc(N2CCCC2)cc1SCCO
InChIInChI=1S/C12H16N2O3S/c15-7-8-18-12-9-10(13-5-1-2-6-13)3-4-11(12)14(16)17/h3-4,9,15H,1-2,5-8H2
InChIKeyYTGBORIPVDEOJS-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.28
Rot. Bonds5

About 2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylethanol

2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylethanol (PubChem CID 2847207) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylethanol.

Molecular Properties

Compound Name2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylethanol
PubChem CID2847207
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylethanol
SMILESO=[N+]([O-])c1ccc(N2CCCC2)cc1SCCO
InChIInChI=1S/C12H16N2O3S/c15-7-8-18-12-9-10(13-5-1-2-6-13)3-4-11(12)14(16)17/h3-4,9,15H,1-2,5-8H2
InChIKeyYTGBORIPVDEOJS-UHFFFAOYSA-N
XLogP2.28
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylethanol?
The IUPAC name of 2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylethanol (CID 2847207) is 2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylethanol.
What is the SMILES notation for 2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylethanol?
The canonical SMILES for 2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylethanol is O=[N+]([O-])c1ccc(N2CCCC2)cc1SCCO.
What is the InChIKey of 2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylethanol?
The InChIKey is YTGBORIPVDEOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c15-7-8-18-12-9-10(13-5-1-2-6-13)3-4-11(12)14(16)17/h3-4,9,15H,1-2,5-8H2.
What are the key properties of 2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylethanol?
2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylethanol has a molecular weight of 268.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-5-pyrrolidin-1-ylphenyl)sulfanylethanol is sourced from PubChem (CID 2847207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).