2-(2-nitrophenyl)sulfanylbutanoic acid

C10H11NO4S — CID 43808907

IUPAC2-(2-nitrophenyl)sulfanylbutanoic acid
SMILESCCC(Sc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H11NO4S/c1-2-8(10(12)13)16-9-6-4-3-5-7(9)11(14)15/h3-6,8H,2H2,1H3,(H,12,13)
InChIKeyLDHPBTPIEVBSMF-UHFFFAOYSA-N
MW241.27 g/mol
LogP2.55
Rot. Bonds5

About 2-(2-nitrophenyl)sulfanylbutanoic acid

2-(2-nitrophenyl)sulfanylbutanoic acid (PubChem CID 43808907) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-(2-nitrophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(2-nitrophenyl)sulfanylbutanoic acid
PubChem CID43808907
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name2-(2-nitrophenyl)sulfanylbutanoic acid
SMILESCCC(Sc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H11NO4S/c1-2-8(10(12)13)16-9-6-4-3-5-7(9)11(14)15/h3-6,8H,2H2,1H3,(H,12,13)
InChIKeyLDHPBTPIEVBSMF-UHFFFAOYSA-N
XLogP2.55
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid
CID 105354884
2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid
CID 105355005
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid
CID 102713981
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid
CID 105355052
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
1-(difluoromethylsulfanyl)-2-nitrobenzene
CID 131851739
1-(butan-2-yldisulfanyl)-2-nitrobenzene
CID 24997136
S-(2-nitrophenyl) benzenecarbothioate
CID 88807973
[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 887305

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)sulfanylbutanoic acid?
The IUPAC name of 2-(2-nitrophenyl)sulfanylbutanoic acid (CID 43808907) is 2-(2-nitrophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(2-nitrophenyl)sulfanylbutanoic acid?
The canonical SMILES for 2-(2-nitrophenyl)sulfanylbutanoic acid is CCC(Sc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(2-nitrophenyl)sulfanylbutanoic acid?
The InChIKey is LDHPBTPIEVBSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-2-8(10(12)13)16-9-6-4-3-5-7(9)11(14)15/h3-6,8H,2H2,1H3,(H,12,13).
What are the key properties of 2-(2-nitrophenyl)sulfanylbutanoic acid?
2-(2-nitrophenyl)sulfanylbutanoic acid has a molecular weight of 241.27 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 43808907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).