2-ethylsulfanyl-5-nitrobenzaldehyde

C9H9NO3S — CID 59191772

IUPAC2-ethylsulfanyl-5-nitrobenzaldehyde
SMILESCCSc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C9H9NO3S/c1-2-14-9-4-3-8(10(12)13)5-7(9)6-11/h3-6H,2H2,1H3
InChIKeyILIVVWYUIJDPKM-UHFFFAOYSA-N
MW211.24 g/mol
LogP2.52
Rot. Bonds4

About 2-ethylsulfanyl-5-nitrobenzaldehyde

2-ethylsulfanyl-5-nitrobenzaldehyde (PubChem CID 59191772) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-ethylsulfanyl-5-nitrobenzaldehyde
PubChem CID59191772
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name2-ethylsulfanyl-5-nitrobenzaldehyde
SMILESCCSc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C9H9NO3S/c1-2-14-9-4-3-8(10(12)13)5-7(9)6-11/h3-6H,2H2,1H3
InChIKeyILIVVWYUIJDPKM-UHFFFAOYSA-N
XLogP2.52
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide
CID 114234657
2-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181
2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde
CID 113242780
2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde
CID 10249406
2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde
CID 43273066
2-[methyl(propyl)amino]-5-nitrobenzaldehyde
CID 43271406
2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde
CID 112661315
2-(2-formylphenyl)-5-nitrobenzaldehyde
CID 102487108
2-[4-(1,3-dioxoisoindol-5-yl)butylsulfanyl]-5-nitrobenzaldehyde
CID 57294380
2-decoxy-5-nitrobenzaldehyde
CID 25058968
2-(N-ethyl-2-formyl-4-nitroanilino)propanamide
CID 123290841
5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde
CID 106926348

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-nitrobenzaldehyde?
The IUPAC name of 2-ethylsulfanyl-5-nitrobenzaldehyde (CID 59191772) is 2-ethylsulfanyl-5-nitrobenzaldehyde.
What is the SMILES notation for 2-ethylsulfanyl-5-nitrobenzaldehyde?
The canonical SMILES for 2-ethylsulfanyl-5-nitrobenzaldehyde is CCSc1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-ethylsulfanyl-5-nitrobenzaldehyde?
The InChIKey is ILIVVWYUIJDPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-2-14-9-4-3-8(10(12)13)5-7(9)6-11/h3-6H,2H2,1H3.
What are the key properties of 2-ethylsulfanyl-5-nitrobenzaldehyde?
2-ethylsulfanyl-5-nitrobenzaldehyde has a molecular weight of 211.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-nitrobenzaldehyde is sourced from PubChem (CID 59191772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).