5-(2-nitrophenyl)sulfanylpentanoic acid

C11H13NO4S — CID 43439334

IUPAC5-(2-nitrophenyl)sulfanylpentanoic acid
SMILESO=C(O)CCCCSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4S/c13-11(14)7-3-4-8-17-10-6-2-1-5-9(10)12(15)16/h1-2,5-6H,3-4,7-8H2,(H,13,14)
InChIKeyIZKWUSBNDMZGGX-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.94
Rot. Bonds7

About 5-(2-nitrophenyl)sulfanylpentanoic acid

5-(2-nitrophenyl)sulfanylpentanoic acid (PubChem CID 43439334) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 5-(2-nitrophenyl)sulfanylpentanoic acid.

Molecular Properties

Compound Name5-(2-nitrophenyl)sulfanylpentanoic acid
PubChem CID43439334
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name5-(2-nitrophenyl)sulfanylpentanoic acid
SMILESO=C(O)CCCCSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4S/c13-11(14)7-3-4-8-17-10-6-2-1-5-9(10)12(15)16/h1-2,5-6H,3-4,7-8H2,(H,13,14)
InChIKeyIZKWUSBNDMZGGX-UHFFFAOYSA-N
XLogP2.94
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N'-hydroxy-5-(2-nitrophenyl)sulfanylpentanimidamide
CID 54966345
10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
CID 18795791
17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
CID 18796014
1-butylsulfanyl-2-nitrobenzene
CID 12646349
1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene
CID 44623580
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
2-amino-4-(2-nitrophenyl)sulfanylbutanamide
CID 55143582
1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one
CID 43793891
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
11-phenylsulfanylundecanoic acid
CID 4109674
9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid
CID 18795778

Frequently Asked Questions

What is the IUPAC name of 5-(2-nitrophenyl)sulfanylpentanoic acid?
The IUPAC name of 5-(2-nitrophenyl)sulfanylpentanoic acid (CID 43439334) is 5-(2-nitrophenyl)sulfanylpentanoic acid.
What is the SMILES notation for 5-(2-nitrophenyl)sulfanylpentanoic acid?
The canonical SMILES for 5-(2-nitrophenyl)sulfanylpentanoic acid is O=C(O)CCCCSc1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-(2-nitrophenyl)sulfanylpentanoic acid?
The InChIKey is IZKWUSBNDMZGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-11(14)7-3-4-8-17-10-6-2-1-5-9(10)12(15)16/h1-2,5-6H,3-4,7-8H2,(H,13,14).
What are the key properties of 5-(2-nitrophenyl)sulfanylpentanoic acid?
5-(2-nitrophenyl)sulfanylpentanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitrophenyl)sulfanylpentanoic acid is sourced from PubChem (CID 43439334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).