2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid

C11H10N2O4S — CID 105354884

IUPAC2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid
SMILESCCC(Sc1cc(C#N)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H10N2O4S/c1-2-9(11(14)15)18-10-5-7(6-12)3-4-8(10)13(16)17/h3-5,9H,2H2,1H3,(H,14,15)
InChIKeyAXJCTOQZEWNJBJ-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.42
Rot. Bonds5

About 2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid

2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid (PubChem CID 105354884) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is 2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid
PubChem CID105354884
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Name2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid
SMILESCCC(Sc1cc(C#N)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H10N2O4S/c1-2-9(11(14)15)18-10-5-7(6-12)3-4-8(10)13(16)17/h3-5,9H,2H2,1H3,(H,14,15)
InChIKeyAXJCTOQZEWNJBJ-UHFFFAOYSA-N
XLogP2.42
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
2-[(5-cyano-2-nitroanilino)methyl]butanoic acid
CID 104712956
2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid
CID 105355005
2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid
CID 102713981
2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid
CID 141330960
2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid
CID 105355052
2-(2-cyano-4-fluorophenyl)sulfanylbutanoic acid
CID 105355072
3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile
CID 104713455
2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid
CID 104713016
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile
CID 133478355
3-(5-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 104712830
3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile
CID 104713774

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid?
The IUPAC name of 2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid (CID 105354884) is 2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid?
The canonical SMILES for 2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid is CCC(Sc1cc(C#N)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid?
The InChIKey is AXJCTOQZEWNJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-2-9(11(14)15)18-10-5-7(6-12)3-4-8(10)13(16)17/h3-5,9H,2H2,1H3,(H,14,15).
What are the key properties of 2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid?
2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid has a molecular weight of 266.28 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 105354884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).