2-(4-iodo-2-nitrophenyl)sulfanylacetic acid

C8H6INO4S — CID 66065651

IUPAC2-(4-iodo-2-nitrophenyl)sulfanylacetic acid
SMILESO=C(O)CSc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6INO4S/c9-5-1-2-7(15-4-8(11)12)6(3-5)10(13)14/h1-3H,4H2,(H,11,12)
InChIKeyMEWWZMFZDRVZLJ-UHFFFAOYSA-N
MW339.11 g/mol
LogP2.38
Rot. Bonds4

About 2-(4-iodo-2-nitrophenyl)sulfanylacetic acid

2-(4-iodo-2-nitrophenyl)sulfanylacetic acid (PubChem CID 66065651) has the molecular formula C8H6INO4S and a molecular weight of 339.11 g/mol. Its IUPAC name is 2-(4-iodo-2-nitrophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-iodo-2-nitrophenyl)sulfanylacetic acid
PubChem CID66065651
Molecular FormulaC8H6INO4S
Molecular Weight339.11 g/mol
Exact Mass338.91
IUPAC Name2-(4-iodo-2-nitrophenyl)sulfanylacetic acid
SMILESO=C(O)CSc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6INO4S/c9-5-1-2-7(15-4-8(11)12)6(3-5)10(13)14/h1-3H,4H2,(H,11,12)
InChIKeyMEWWZMFZDRVZLJ-UHFFFAOYSA-N
XLogP2.38
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.11
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

2-(4-formyl-2-nitrophenyl)sulfanylacetic acid
CID 597325
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid
CID 11915938
2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid
CID 43235168
2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol
CID 160925857
2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid
CID 66066432
2-(4-iodo-2-nitrophenyl)sulfanylphenol
CID 66082508
3-(4-iodo-2-nitrophenyl)sulfanylbenzoic acid
CID 66066635
2-(1,4-dibenzyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetic acid
CID 134096545
2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid
CID 41016971
2-(2-nitroselenophen-3-yl)sulfanylacetic acid
CID 13099976
2-(2-nitrothiophen-3-yl)sulfanylacetic acid
CID 4229372

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-2-nitrophenyl)sulfanylacetic acid?
The IUPAC name of 2-(4-iodo-2-nitrophenyl)sulfanylacetic acid (CID 66065651) is 2-(4-iodo-2-nitrophenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-iodo-2-nitrophenyl)sulfanylacetic acid?
The canonical SMILES for 2-(4-iodo-2-nitrophenyl)sulfanylacetic acid is O=C(O)CSc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-iodo-2-nitrophenyl)sulfanylacetic acid?
The InChIKey is MEWWZMFZDRVZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INO4S/c9-5-1-2-7(15-4-8(11)12)6(3-5)10(13)14/h1-3H,4H2,(H,11,12).
What are the key properties of 2-(4-iodo-2-nitrophenyl)sulfanylacetic acid?
2-(4-iodo-2-nitrophenyl)sulfanylacetic acid has a molecular weight of 339.11 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-2-nitrophenyl)sulfanylacetic acid is sourced from PubChem (CID 66065651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).