2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid

C9H9NO5S2 — CID 11915938

IUPAC2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid
SMILESC[S@@](=O)c1ccc(SCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO5S2/c1-17(15)6-2-3-8(16-5-9(11)12)7(4-6)10(13)14/h2-4H,5H2,1H3,(H,11,12)/t17-/m1/s1
InChIKeySLCAYNMQALCMAQ-QGZVFWFLSA-N
MW275.31 g/mol
LogP1.51
Rot. Bonds5

About 2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid

2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid (PubChem CID 11915938) has the molecular formula C9H9NO5S2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid
PubChem CID11915938
Molecular FormulaC9H9NO5S2
Molecular Weight275.31 g/mol
Exact Mass274.99
IUPAC Name2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid
SMILESC[S@@](=O)c1ccc(SCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO5S2/c1-17(15)6-2-3-8(16-5-9(11)12)7(4-6)10(13)14/h2-4H,5H2,1H3,(H,11,12)/t17-/m1/s1
InChIKeySLCAYNMQALCMAQ-QGZVFWFLSA-N
XLogP1.51
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N,N-diethyl-2-(4-methylsulfinyl-2-nitrophenyl)sulfanylacetamide
CID 21209852
2-(4-iodo-2-nitrophenyl)sulfanylacetic acid
CID 66065651
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
2-(4-formyl-2-nitrophenyl)sulfanylacetic acid
CID 597325
2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid
CID 11915942
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
methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
CID 78951445
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid
CID 107260086
(1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol
CID 78951818
4-[[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]amino]pentanoic acid
CID 120534752

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid (CID 11915938) is 2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid is C[S@@](=O)c1ccc(SCC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid?
The InChIKey is SLCAYNMQALCMAQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C9H9NO5S2/c1-17(15)6-2-3-8(16-5-9(11)12)7(4-6)10(13)14/h2-4H,5H2,1H3,(H,11,12)/t17-/m1/s1.
What are the key properties of 2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid?
2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid has a molecular weight of 275.31 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid is sourced from PubChem (CID 11915938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).