4-methylsulfinyl-2-nitrobutanoic acid

C5H9NO5S — CID 175248806

IUPAC4-methylsulfinyl-2-nitrobutanoic acid
SMILESCS(=O)CCC(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C5H9NO5S/c1-12(11)3-2-4(5(7)8)6(9)10/h4H,2-3H2,1H3,(H,7,8)
InChIKeyRTSMHUHJEPCMHM-UHFFFAOYSA-N
MW195.20 g/mol
LogP-0.52
Rot. Bonds5

About 4-methylsulfinyl-2-nitrobutanoic acid

4-methylsulfinyl-2-nitrobutanoic acid (PubChem CID 175248806) has the molecular formula C5H9NO5S and a molecular weight of 195.20 g/mol. Its IUPAC name is 4-methylsulfinyl-2-nitrobutanoic acid.

Molecular Properties

Compound Name4-methylsulfinyl-2-nitrobutanoic acid
PubChem CID175248806
Molecular FormulaC5H9NO5S
Molecular Weight195.20 g/mol
Exact Mass195.02
IUPAC Name4-methylsulfinyl-2-nitrobutanoic acid
SMILESCS(=O)CCC(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C5H9NO5S/c1-12(11)3-2-4(5(7)8)6(9)10/h4H,2-3H2,1H3,(H,7,8)
InChIKeyRTSMHUHJEPCMHM-UHFFFAOYSA-N
XLogP-0.52
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 5-0.52
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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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfinyl-2-nitrobutanoic acid?
The IUPAC name of 4-methylsulfinyl-2-nitrobutanoic acid (CID 175248806) is 4-methylsulfinyl-2-nitrobutanoic acid.
What is the SMILES notation for 4-methylsulfinyl-2-nitrobutanoic acid?
The canonical SMILES for 4-methylsulfinyl-2-nitrobutanoic acid is CS(=O)CCC(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 4-methylsulfinyl-2-nitrobutanoic acid?
The InChIKey is RTSMHUHJEPCMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO5S/c1-12(11)3-2-4(5(7)8)6(9)10/h4H,2-3H2,1H3,(H,7,8).
What are the key properties of 4-methylsulfinyl-2-nitrobutanoic acid?
4-methylsulfinyl-2-nitrobutanoic acid has a molecular weight of 195.20 g/mol, XLogP of -0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfinyl-2-nitrobutanoic acid is sourced from PubChem (CID 175248806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).