3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid

C12H15NO5S — CID 66116166

IUPAC3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid
SMILESCc1c(CS(=O)C(C)CC(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5S/c1-8(6-12(14)15)19(18)7-10-4-3-5-11(9(10)2)13(16)17/h3-5,8H,6-7H2,1-2H3,(H,14,15)
InChIKeyBBZSGVFQMWEWEU-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.02
Rot. Bonds6

About 3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid

3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid (PubChem CID 66116166) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid
PubChem CID66116166
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid
SMILESCc1c(CS(=O)C(C)CC(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5S/c1-8(6-12(14)15)19(18)7-10-4-3-5-11(9(10)2)13(16)17/h3-5,8H,6-7H2,1-2H3,(H,14,15)
InChIKeyBBZSGVFQMWEWEU-UHFFFAOYSA-N
XLogP2.02
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.02
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-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid
CID 113457485
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
CID 61128565
2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
CID 83149549
4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one
CID 62915683
2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid
CID 55007748
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
2-amino-3-(2-methyl-3-nitrophenyl)propanamide
CID 64990652
N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
CID 54950720
2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
CID 61129697
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid
CID 105355842

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid?
The IUPAC name of 3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid (CID 66116166) is 3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid?
The canonical SMILES for 3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid is Cc1c(CS(=O)C(C)CC(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid?
The InChIKey is BBZSGVFQMWEWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-8(6-12(14)15)19(18)7-10-4-3-5-11(9(10)2)13(16)17/h3-5,8H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid?
3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid has a molecular weight of 285.32 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 66116166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).