2-[(3-nitrophenyl)methylsulfanyl]acetic acid

C9H9NO4S — CID 869078

IUPAC2-[(3-nitrophenyl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO4S/c11-9(12)6-15-5-7-2-1-3-8(4-7)10(13)14/h1-4H,5-6H2,(H,11,12)
InChIKeyARWBWQQQEPNYEI-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.91
Rot. Bonds5

About 2-[(3-nitrophenyl)methylsulfanyl]acetic acid

2-[(3-nitrophenyl)methylsulfanyl]acetic acid (PubChem CID 869078) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylsulfanyl]acetic acid
PubChem CID869078
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name2-[(3-nitrophenyl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO4S/c11-9(12)6-15-5-7-2-1-3-8(4-7)10(13)14/h1-4H,5-6H2,(H,11,12)
InChIKeyARWBWQQQEPNYEI-UHFFFAOYSA-N
XLogP1.91
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.91
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

3-Nitrocinnamic acid
CID 687126
2-(4-Nitrophenylthio)acetic acid
CID 59547
4-(3-Nitrobenzylthio)-2-aminobutanoic acid
CID 44408227
2-(3-Nitrophenyl)-1,3-dithiolane
CID 31709
2-Propenoic acid, 3-(3-nitrophenyl)-
CID 68390
3-(3-Nitrophenyl)prop-2-ynoic acid
CID 348716
2-((2-Nitro-4-(trifluoromethyl)phenyl)thio)acetic acid
CID 699514
S-[(3,5-dinitrophenyl)methyl] ethanethioate
CID 90683245
2-[1-(Carboxymethylsulfanyl)-1-(3-nitrophenyl)ethyl]sulfanylacetic acid
CID 2796604
[(4-Nitrobenzyl)thio]acetic acid
CID 242647
2-{[(2-Nitrophenyl)methyl]sulfanyl}ethan-1-ol
CID 43419450
2-[(4-Aminophenyl)methylsulfanyl]acetic acid
CID 44384889

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]acetic acid (CID 869078) is 2-[(3-nitrophenyl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-nitrophenyl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(3-nitrophenyl)methylsulfanyl]acetic acid is O=C(O)CSCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitrophenyl)methylsulfanyl]acetic acid?
The InChIKey is ARWBWQQQEPNYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c11-9(12)6-15-5-7-2-1-3-8(4-7)10(13)14/h1-4H,5-6H2,(H,11,12).
What are the key properties of 2-[(3-nitrophenyl)methylsulfanyl]acetic acid?
2-[(3-nitrophenyl)methylsulfanyl]acetic acid has a molecular weight of 227.24 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylsulfanyl]acetic acid is sourced from PubChem (CID 869078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).