3-(4-nitrophenyl)sulfanylpentanoic acid

C11H13NO4S — CID 63098950

IUPAC3-(4-nitrophenyl)sulfanylpentanoic acid
SMILESCCC(CC(=O)O)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4S/c1-2-9(7-11(13)14)17-10-5-3-8(4-6-10)12(15)16/h3-6,9H,2,7H2,1H3,(H,13,14)
InChIKeyKZZAKBLKWYDGRY-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.94
Rot. Bonds6

About 3-(4-nitrophenyl)sulfanylpentanoic acid

3-(4-nitrophenyl)sulfanylpentanoic acid (PubChem CID 63098950) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-(4-nitrophenyl)sulfanylpentanoic acid.

Molecular Properties

Compound Name3-(4-nitrophenyl)sulfanylpentanoic acid
PubChem CID63098950
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name3-(4-nitrophenyl)sulfanylpentanoic acid
SMILESCCC(CC(=O)O)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4S/c1-2-9(7-11(13)14)17-10-5-3-8(4-6-10)12(15)16/h3-6,9H,2,7H2,1H3,(H,13,14)
InChIKeyKZZAKBLKWYDGRY-UHFFFAOYSA-N
XLogP2.94
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol
CID 104842206
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
N-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 18189683
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
N-ethyl-4-(4-nitrophenyl)sulfanylpentan-2-amine
CID 64703619
1-(dichloromethylsulfanyl)-4-nitrobenzene
CID 21224746
1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate
CID 15441022
azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate
CID 159222210
(2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid
CID 120694391
3-(2-methyl-4-nitrophenyl)sulfanylbutanoic acid
CID 66114364
(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
CID 16731907

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)sulfanylpentanoic acid?
The IUPAC name of 3-(4-nitrophenyl)sulfanylpentanoic acid (CID 63098950) is 3-(4-nitrophenyl)sulfanylpentanoic acid.
What is the SMILES notation for 3-(4-nitrophenyl)sulfanylpentanoic acid?
The canonical SMILES for 3-(4-nitrophenyl)sulfanylpentanoic acid is CCC(CC(=O)O)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)sulfanylpentanoic acid?
The InChIKey is KZZAKBLKWYDGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-2-9(7-11(13)14)17-10-5-3-8(4-6-10)12(15)16/h3-6,9H,2,7H2,1H3,(H,13,14).
What are the key properties of 3-(4-nitrophenyl)sulfanylpentanoic acid?
3-(4-nitrophenyl)sulfanylpentanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)sulfanylpentanoic acid is sourced from PubChem (CID 63098950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).