2-nitroaniline;sulfane

C6H8N2O2S — CID 175331446

IUPAC2-nitroaniline;sulfane
SMILESNc1ccccc1[N+](=O)[O-].S
InChIInChI=1S/C6H6N2O2.H2S/c7-5-3-1-2-4-6(5)8(9)10;/h1-4H,7H2;1H2
InChIKeyZMNOZAVXIDVULO-UHFFFAOYSA-N
MW172.21 g/mol
LogP1.29
Rot. Bonds1

About 2-nitroaniline;sulfane

2-nitroaniline;sulfane (PubChem CID 175331446) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 2-nitroaniline;sulfane.

Molecular Properties

Compound Name2-nitroaniline;sulfane
PubChem CID175331446
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name2-nitroaniline;sulfane
SMILESNc1ccccc1[N+](=O)[O-].S
InChIInChI=1S/C6H6N2O2.H2S/c7-5-3-1-2-4-6(5)8(9)10;/h1-4H,7H2;1H2
InChIKeyZMNOZAVXIDVULO-UHFFFAOYSA-N
XLogP1.29
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-nitroaniline;sulfane?
The IUPAC name of 2-nitroaniline;sulfane (CID 175331446) is 2-nitroaniline;sulfane.
What is the SMILES notation for 2-nitroaniline;sulfane?
The canonical SMILES for 2-nitroaniline;sulfane is Nc1ccccc1[N+](=O)[O-].S.
What is the InChIKey of 2-nitroaniline;sulfane?
The InChIKey is ZMNOZAVXIDVULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2.H2S/c7-5-3-1-2-4-6(5)8(9)10;/h1-4H,7H2;1H2.
What are the key properties of 2-nitroaniline;sulfane?
2-nitroaniline;sulfane has a molecular weight of 172.21 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroaniline;sulfane is sourced from PubChem (CID 175331446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).