2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid

C9H8ClNO4S — CID 104835497

IUPAC2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid
SMILESCC(Sc1cccc(Cl)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H8ClNO4S/c1-5(9(12)13)16-7-4-2-3-6(10)8(7)11(14)15/h2-5H,1H3,(H,12,13)
InChIKeyQGXLQUGFQVPAMT-UHFFFAOYSA-N
MW261.69 g/mol
LogP2.81
Rot. Bonds4

About 2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid

2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid (PubChem CID 104835497) has the molecular formula C9H8ClNO4S and a molecular weight of 261.69 g/mol. Its IUPAC name is 2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid
PubChem CID104835497
Molecular FormulaC9H8ClNO4S
Molecular Weight261.69 g/mol
Exact Mass260.99
IUPAC Name2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid
SMILESCC(Sc1cccc(Cl)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H8ClNO4S/c1-5(9(12)13)16-7-4-2-3-6(10)8(7)11(14)15/h2-5H,1H3,(H,12,13)
InChIKeyQGXLQUGFQVPAMT-UHFFFAOYSA-N
XLogP2.81
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.69
LogP ≤ 52.81
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

1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene
CID 104839292
2-(5-nitroquinolin-6-yl)sulfanylpropanoic acid
CID 43809945
3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid
CID 104835160
5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid
CID 104835522
4-(3-chloro-2-nitrophenyl)sulfanylphenol
CID 104839476
2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid
CID 104835507
2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid
CID 104835519
2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid
CID 10444309
2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 43123559
2-(2-methylphenyl)sulfanylpropanoic acid
CID 20985535
(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid
CID 103804465
3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide
CID 79836155

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid (CID 104835497) is 2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid is CC(Sc1cccc(Cl)c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid?
The InChIKey is QGXLQUGFQVPAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4S/c1-5(9(12)13)16-7-4-2-3-6(10)8(7)11(14)15/h2-5H,1H3,(H,12,13).
What are the key properties of 2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid?
2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid has a molecular weight of 261.69 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 104835497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).