4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde

C10H12N2O3S — CID 78906942

IUPAC4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde
SMILESCSCCNc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O3S/c1-16-5-4-11-9-3-2-8(7-13)6-10(9)12(14)15/h2-3,6-7,11H,4-5H2,1H3
InChIKeyBBIMESGLOPWTCX-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.18
Rot. Bonds6

About 4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde

4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde (PubChem CID 78906942) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde
PubChem CID78906942
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde
SMILESCSCCNc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O3S/c1-16-5-4-11-9-3-2-8(7-13)6-10(9)12(14)15/h2-3,6-7,11H,4-5H2,1H3
InChIKeyBBIMESGLOPWTCX-UHFFFAOYSA-N
XLogP2.18
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
CID 63965009
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde
CID 83105463
N-(2-methylsulfanylethyl)-2-nitroaniline
CID 57436053
4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde
CID 115279399
3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde
CID 106012522
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055
4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde
CID 106012984
4-(2,2-dimethylhydrazinyl)-3-nitrobenzaldehyde
CID 83107477
4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde
CID 106405179
3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde?
The IUPAC name of 4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde (CID 78906942) is 4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde is CSCCNc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde?
The InChIKey is BBIMESGLOPWTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-16-5-4-11-9-3-2-8(7-13)6-10(9)12(14)15/h2-3,6-7,11H,4-5H2,1H3.
What are the key properties of 4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde?
4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde has a molecular weight of 240.28 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde is sourced from PubChem (CID 78906942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).