5-(3-methoxypropylsulfanyl)-2-nitroaniline

C10H14N2O3S — CID 106752228

IUPAC5-(3-methoxypropylsulfanyl)-2-nitroaniline
SMILESCOCCCSc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C10H14N2O3S/c1-15-5-2-6-16-8-3-4-10(12(13)14)9(11)7-8/h3-4,7H,2,5-6,11H2,1H3
InChIKeyGRGWAFJZOOYZKL-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.31
Rot. Bonds6

About 5-(3-methoxypropylsulfanyl)-2-nitroaniline

5-(3-methoxypropylsulfanyl)-2-nitroaniline (PubChem CID 106752228) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 5-(3-methoxypropylsulfanyl)-2-nitroaniline.

Molecular Properties

Compound Name5-(3-methoxypropylsulfanyl)-2-nitroaniline
PubChem CID106752228
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name5-(3-methoxypropylsulfanyl)-2-nitroaniline
SMILESCOCCCSc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C10H14N2O3S/c1-15-5-2-6-16-8-3-4-10(12(13)14)9(11)7-8/h3-4,7H,2,5-6,11H2,1H3
InChIKeyGRGWAFJZOOYZKL-UHFFFAOYSA-N
XLogP2.31
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline
CID 58010335
5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid
CID 43445975
2-methoxy-1-nitro-4-propylsulfanylbenzene
CID 15144725
N'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide
CID 77008653
5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline
CID 106752181
1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine
CID 106751571
tert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate
CID 157238965
5-(4-fluorophenyl)sulfanyl-2-nitroaniline
CID 22180725
2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile
CID 115501655
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzamide
CID 65053084
1-N-[2-(2-methoxyethyl)phenyl]-4-nitrobenzene-1,3-diamine
CID 106751907

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropylsulfanyl)-2-nitroaniline?
The IUPAC name of 5-(3-methoxypropylsulfanyl)-2-nitroaniline (CID 106752228) is 5-(3-methoxypropylsulfanyl)-2-nitroaniline.
What is the SMILES notation for 5-(3-methoxypropylsulfanyl)-2-nitroaniline?
The canonical SMILES for 5-(3-methoxypropylsulfanyl)-2-nitroaniline is COCCCSc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 5-(3-methoxypropylsulfanyl)-2-nitroaniline?
The InChIKey is GRGWAFJZOOYZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-15-5-2-6-16-8-3-4-10(12(13)14)9(11)7-8/h3-4,7H,2,5-6,11H2,1H3.
What are the key properties of 5-(3-methoxypropylsulfanyl)-2-nitroaniline?
5-(3-methoxypropylsulfanyl)-2-nitroaniline has a molecular weight of 242.30 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropylsulfanyl)-2-nitroaniline is sourced from PubChem (CID 106752228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).