2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid

C11H13NO4S — CID 105355005

IUPAC2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid
SMILESCCC(Sc1ccc(C)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H13NO4S/c1-3-10(11(13)14)17-8-5-4-7(2)9(6-8)12(15)16/h4-6,10H,3H2,1-2H3,(H,13,14)
InChIKeyYYCAVPLXXJTVJT-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.86
Rot. Bonds5

About 2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid

2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid (PubChem CID 105355005) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid
PubChem CID105355005
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid
SMILESCCC(Sc1ccc(C)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H13NO4S/c1-3-10(11(13)14)17-8-5-4-7(2)9(6-8)12(15)16/h4-6,10H,3H2,1-2H3,(H,13,14)
InChIKeyYYCAVPLXXJTVJT-UHFFFAOYSA-N
XLogP2.86
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.86
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

2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid
CID 105355052
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid
CID 117035324
2-(3-fluoro-5-nitrophenyl)sulfanylbutanoic acid
CID 105354997
2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid
CID 102713981
2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid
CID 105354884
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
2-(4-methylsulfonylphenyl)sulfanylbutanoic acid
CID 63238339
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
N-methyl-N-(4-methyl-3-nitrophenyl)sulfanylmethanamine
CID 143565858
ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667
2-(3-aminophenyl)sulfanylbutanoic acid
CID 79133300

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid?
The IUPAC name of 2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid (CID 105355005) is 2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid?
The canonical SMILES for 2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid is CCC(Sc1ccc(C)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid?
The InChIKey is YYCAVPLXXJTVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-3-10(11(13)14)17-8-5-4-7(2)9(6-8)12(15)16/h4-6,10H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid?
2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 105355005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).