2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid

C10H11NO4S — CID 43519860

IUPAC2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4S/c12-10(13)7-16-6-5-8-1-3-9(4-2-8)11(14)15/h1-4H,5-7H2,(H,12,13)
InChIKeySTBGSKSCMCPVKJ-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.96
Rot. Bonds6

About 2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid

2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid (PubChem CID 43519860) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid
PubChem CID43519860
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4S/c12-10(13)7-16-6-5-8-1-3-9(4-2-8)11(14)15/h1-4H,5-7H2,(H,12,13)
InChIKeySTBGSKSCMCPVKJ-UHFFFAOYSA-N
XLogP1.96
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(4-methylphenyl)ethylsulfanyl]acetic acid
CID 28813923
3-(4-nitrophenyl)propanoate
CID 6923582
1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene
CID 141240349
2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid
CID 43519862
3-[4-(4-nitrophenoxy)phenyl]propanoic acid
CID 91871996
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
2-(4-nitrophenyl)ethylsulfanyl hydrogen sulfate
CID 140982790
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
4-(4-nitrophenyl)-3-oxobutanoic acid
CID 90710883
4-[2-(4-nitrophenyl)ethylamino]butanoic acid
CID 43520095
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid (CID 43519860) is 2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid is O=C(O)CSCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid?
The InChIKey is STBGSKSCMCPVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c12-10(13)7-16-6-5-8-1-3-9(4-2-8)11(14)15/h1-4H,5-7H2,(H,12,13).
What are the key properties of 2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid?
2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid has a molecular weight of 241.27 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid is sourced from PubChem (CID 43519860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).