2-[1-(carboxymethylsulfanyl)-1-(3-nitrophenyl)ethyl]sulfanylacetic acid

C12H13NO6S2 — CID 2796604

IUPAC2-[1-(carboxymethylsulfanyl)-1-(3-nitrophenyl)ethyl]sulfanylacetic acid
SMILESCC(SCC(=O)O)(SCC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO6S2/c1-12(20-6-10(14)15,21-7-11(16)17)8-3-2-4-9(5-8)13(18)19/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyIWFUMHPLNLFXQN-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.40
Rot. Bonds8

About 2-[1-(carboxymethylsulfanyl)-1-(3-nitrophenyl)ethyl]sulfanylacetic acid

2-[1-(carboxymethylsulfanyl)-1-(3-nitrophenyl)ethyl]sulfanylacetic acid (PubChem CID 2796604) has the molecular formula C12H13NO6S2 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[1-(carboxymethylsulfanyl)-1-(3-nitrophenyl)ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethylsulfanyl)-1-(3-nitrophenyl)ethyl]sulfanylacetic acid
PubChem CID2796604
Molecular FormulaC12H13NO6S2
Molecular Weight331.37 g/mol
Exact Mass331.02
IUPAC Name2-[1-(carboxymethylsulfanyl)-1-(3-nitrophenyl)ethyl]sulfanylacetic acid
SMILESCC(SCC(=O)O)(SCC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO6S2/c1-12(20-6-10(14)15,21-7-11(16)17)8-3-2-4-9(5-8)13(18)19/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyIWFUMHPLNLFXQN-UHFFFAOYSA-N
XLogP2.40
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

4-(3-Nitrobenzylthio)-2-aminobutanoic acid
CID 44408227
2-(3-Nitrophenyl)-1,3-dithiolane
CID 31709
2-Methyl-2-(4-nitrophenyl)-1,3-dithiolane
CID 38774
(4E)-1,1-bis(methylsulfanyl)-5-(3-nitrophenyl)penta-1,4-dien-3-one
CID 71453285
S-[(3,5-dinitrophenyl)methyl] ethanethioate
CID 90683245
[(3-Nitrobenzyl)thio]acetic acid
CID 869078
[(4-Nitrobenzyl)thio]acetic acid
CID 242647
3-[(4-Nitrophenyl)methylsulfanyl]propanoic acid
CID 245181
2-(3-Nitrophenyl)-1,3-dithiane
CID 4963668
Ethanethioic acid, S-[(4-nitrophenyl)methyl] ester
CID 10536467
Methyl ((4-(hydroxy(oxido)amino)benzyl)dithio)acetate
CID 345888
1,3-Dithiane, 2-methyl-2-(4-nitrophenyl)-
CID 11482249

Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethylsulfanyl)-1-(3-nitrophenyl)ethyl]sulfanylacetic acid?
The IUPAC name of 2-[1-(carboxymethylsulfanyl)-1-(3-nitrophenyl)ethyl]sulfanylacetic acid (CID 2796604) is 2-[1-(carboxymethylsulfanyl)-1-(3-nitrophenyl)ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(carboxymethylsulfanyl)-1-(3-nitrophenyl)ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(carboxymethylsulfanyl)-1-(3-nitrophenyl)ethyl]sulfanylacetic acid is CC(SCC(=O)O)(SCC(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-(carboxymethylsulfanyl)-1-(3-nitrophenyl)ethyl]sulfanylacetic acid?
The InChIKey is IWFUMHPLNLFXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6S2/c1-12(20-6-10(14)15,21-7-11(16)17)8-3-2-4-9(5-8)13(18)19/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[1-(carboxymethylsulfanyl)-1-(3-nitrophenyl)ethyl]sulfanylacetic acid?
2-[1-(carboxymethylsulfanyl)-1-(3-nitrophenyl)ethyl]sulfanylacetic acid has a molecular weight of 331.37 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethylsulfanyl)-1-(3-nitrophenyl)ethyl]sulfanylacetic acid is sourced from PubChem (CID 2796604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).