2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline

C12H12N2O3S — CID 107352612

IUPAC2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline
SMILESNc1c(CSCc2ccco2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O3S/c13-12-9(3-1-5-11(12)14(15)16)7-18-8-10-4-2-6-17-10/h1-6H,7-8,13H2
InChIKeyPLRSRAGZDYDNRO-UHFFFAOYSA-N
MW264.31 g/mol
LogP3.20
Rot. Bonds5

About 2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline

2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline (PubChem CID 107352612) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline.

Molecular Properties

Compound Name2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline
PubChem CID107352612
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline
SMILESNc1c(CSCc2ccco2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O3S/c13-12-9(3-1-5-11(12)14(15)16)7-18-8-10-4-2-6-17-10/h1-6H,7-8,13H2
InChIKeyPLRSRAGZDYDNRO-UHFFFAOYSA-N
XLogP3.20
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2-nitrophenyl) 2-(furan-2-ylmethylsulfanyl)acetate
CID 139648129
2-[(2-methylphenyl)methylsulfanylmethyl]furan
CID 78761613
3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol
CID 107352827
2-[2-(furan-2-ylmethylsulfanyl)ethyl]aniline
CID 62495920
2-nitro-6-(2,2,2-trifluoroethyl)aniline
CID 121415761
4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline
CID 62190177
8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine
CID 112780744
4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile
CID 5077347
2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline
CID 107352812
2-[(2-nitrophenyl)methylsulfanyl]ethanamine
CID 24697543
3-amino-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]propan-1-ol;hydrochloride
CID 170874939
2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline
CID 107350885

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline?
The IUPAC name of 2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline (CID 107352612) is 2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline.
What is the SMILES notation for 2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline?
The canonical SMILES for 2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline is Nc1c(CSCc2ccco2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline?
The InChIKey is PLRSRAGZDYDNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c13-12-9(3-1-5-11(12)14(15)16)7-18-8-10-4-2-6-17-10/h1-6H,7-8,13H2.
What are the key properties of 2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline?
2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline has a molecular weight of 264.31 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline is sourced from PubChem (CID 107352612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).