5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde

C11H13NO5S — CID 171874800

IUPAC5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde
SMILESO=Cc1cc(C(O)C(O)CCS)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5S/c13-6-8-5-7(1-2-9(8)12(16)17)11(15)10(14)3-4-18/h1-2,5-6,10-11,14-15,18H,3-4H2
InChIKeyNSBFYWYTVXYWKQ-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.12
Rot. Bonds6

About 5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde

5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde (PubChem CID 171874800) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde.

Molecular Properties

Compound Name5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde
PubChem CID171874800
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde
SMILESO=Cc1cc(C(O)C(O)CCS)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5S/c13-6-8-5-7(1-2-9(8)12(16)17)11(15)10(14)3-4-18/h1-2,5-6,10-11,14-15,18H,3-4H2
InChIKeyNSBFYWYTVXYWKQ-UHFFFAOYSA-N
XLogP1.12
TPSA100.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde
CID 171862741
4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid
CID 171878383
1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171875056
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874192
1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874592
1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol
CID 171872801
4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol
CID 171881730
2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid
CID 171873213
1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol
CID 171892400
2-nitro-5-sulfanylbenzaldehyde
CID 54341187
1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820355
3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol
CID 171860481

Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde?
The IUPAC name of 5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde (CID 171874800) is 5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde.
What is the SMILES notation for 5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde?
The canonical SMILES for 5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde is O=Cc1cc(C(O)C(O)CCS)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde?
The InChIKey is NSBFYWYTVXYWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c13-6-8-5-7(1-2-9(8)12(16)17)11(15)10(14)3-4-18/h1-2,5-6,10-11,14-15,18H,3-4H2.
What are the key properties of 5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde?
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde has a molecular weight of 271.29 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde is sourced from PubChem (CID 171874800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).