2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylaniline

C15H14N2O4S — CID 3246673

IUPAC2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylaniline
SMILESNc1ccccc1S[C@@H](C[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIInChI=1S/C15H14N2O4S/c16-11-3-1-2-4-14(11)22-15(8-17(18)19)10-5-6-12-13(7-10)21-9-20-12/h1-7,15H,8-9,16H2/t15-/m0/s1
InChIKeyGOZMYDAYGPERLQ-HNNXBMFYSA-N
MW318.35 g/mol
LogP3.11
Rot. Bonds5

About 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylaniline

2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylaniline (PubChem CID 3246673) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylaniline.

Molecular Properties

Compound Name2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylaniline
PubChem CID3246673
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylaniline
SMILESNc1ccccc1S[C@@H](C[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIInChI=1S/C15H14N2O4S/c16-11-3-1-2-4-14(11)22-15(8-17(18)19)10-5-6-12-13(7-10)21-9-20-12/h1-7,15H,8-9,16H2/t15-/m0/s1
InChIKeyGOZMYDAYGPERLQ-HNNXBMFYSA-N
XLogP3.11
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylaniline?
The IUPAC name of 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylaniline (CID 3246673) is 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylaniline.
What is the SMILES notation for 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylaniline?
The canonical SMILES for 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylaniline is Nc1ccccc1S[C@@H](C[N+](=O)[O-])c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylaniline?
The InChIKey is GOZMYDAYGPERLQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c16-11-3-1-2-4-14(11)22-15(8-17(18)19)10-5-6-12-13(7-10)21-9-20-12/h1-7,15H,8-9,16H2/t15-/m0/s1.
What are the key properties of 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylaniline?
2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylaniline has a molecular weight of 318.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylaniline is sourced from PubChem (CID 3246673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).