2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde

C12H15NO4S — CID 113242780

IUPAC2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde
SMILESCCSCCCOc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C12H15NO4S/c1-2-18-7-3-6-17-12-5-4-11(13(15)16)8-10(12)9-14/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyGYPZRNBUUBCTQX-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.93
Rot. Bonds8

About 2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde

2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde (PubChem CID 113242780) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde
PubChem CID113242780
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde
SMILESCCSCCCOc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C12H15NO4S/c1-2-18-7-3-6-17-12-5-4-11(13(15)16)8-10(12)9-14/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyGYPZRNBUUBCTQX-UHFFFAOYSA-N
XLogP2.93
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
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

2-decoxy-5-nitrobenzaldehyde
CID 25058968
2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514030
5-nitro-2-(3-phenoxypropoxy)benzaldehyde
CID 60602345
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121
4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252971
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
2-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772
2-butoxy-5-nitrophenol
CID 141158099
4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene
CID 113473816

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde?
The IUPAC name of 2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde (CID 113242780) is 2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde.
What is the SMILES notation for 2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde?
The canonical SMILES for 2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde is CCSCCCOc1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde?
The InChIKey is GYPZRNBUUBCTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-2-18-7-3-6-17-12-5-4-11(13(15)16)8-10(12)9-14/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde?
2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde has a molecular weight of 269.32 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde is sourced from PubChem (CID 113242780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).