2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid

C15H13NO4S — CID 91879174

IUPAC2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)ccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO4S/c1-10-8-11(9-15(17)18)2-7-14(10)21-13-5-3-12(4-6-13)16(19)20/h2-8H,9H2,1H3,(H,17,18)
InChIKeySYNXLVWEKIBMHO-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.68
Rot. Bonds5

About 2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid

2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid (PubChem CID 91879174) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid
PubChem CID91879174
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)ccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO4S/c1-10-8-11(9-15(17)18)2-7-14(10)21-13-5-3-12(4-6-13)16(19)20/h2-8H,9H2,1H3,(H,17,18)
InChIKeySYNXLVWEKIBMHO-UHFFFAOYSA-N
XLogP3.68
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.68
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-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine
CID 63808882
2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid
CID 91876934
2-[4-(2-iodo-4-nitrophenyl)sulfanylphenyl]acetic acid
CID 66092847
2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid
CID 826760
4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid
CID 91878660
ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate
CID 70984981
2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
CID 91878908
2-[4-(4-hydroxy-2-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879777
ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate
CID 91879474
4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid
CID 91878665
[4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63835646
2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene
CID 143108301

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid (CID 91879174) is 2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid is Cc1cc(CC(=O)O)ccc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid?
The InChIKey is SYNXLVWEKIBMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-10-8-11(9-15(17)18)2-7-14(10)21-13-5-3-12(4-6-13)16(19)20/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid?
2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid has a molecular weight of 303.34 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 91879174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).