2-(2-nitropentan-3-ylsulfanyl)butanoic acid

C9H17NO4S — CID 172922144

IUPAC2-(2-nitropentan-3-ylsulfanyl)butanoic acid
SMILESCCC(SC(CC)C(C)[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H17NO4S/c1-4-7(6(3)10(13)14)15-8(5-2)9(11)12/h6-8H,4-5H2,1-3H3,(H,11,12)
InChIKeyOTUXTESVJJXPHA-UHFFFAOYSA-N
MW235.30 g/mol
LogP2.03
Rot. Bonds7

About 2-(2-nitropentan-3-ylsulfanyl)butanoic acid

2-(2-nitropentan-3-ylsulfanyl)butanoic acid (PubChem CID 172922144) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-(2-nitropentan-3-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(2-nitropentan-3-ylsulfanyl)butanoic acid
PubChem CID172922144
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-(2-nitropentan-3-ylsulfanyl)butanoic acid
SMILESCCC(SC(CC)C(C)[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H17NO4S/c1-4-7(6(3)10(13)14)15-8(5-2)9(11)12/h6-8H,4-5H2,1-3H3,(H,11,12)
InChIKeyOTUXTESVJJXPHA-UHFFFAOYSA-N
XLogP2.03
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 52.03
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'}

Analyze 2-(2-nitropentan-3-ylsulfanyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-hydroxyethylsulfanyl)butanoic acid
CID 19078222
2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid
CID 105353104
2-but-3-en-2-ylsulfanylbutanoic acid
CID 105352849
2-hydroxy-3-nitrobutanoic acid
CID 55299089
2-chloro-3-methyl-4-nitropentanoic acid
CID 88654606
2-(trifluoromethylsulfanyl)butanoic acid
CID 105353365
2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 105353041
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 105353072
2-undecylsulfanylbutanoic acid
CID 175534549
2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 105353151
2-(1-nitroethyl)hexanoic acid
CID 88804455

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitropentan-3-ylsulfanyl)butanoic acid?
The IUPAC name of 2-(2-nitropentan-3-ylsulfanyl)butanoic acid (CID 172922144) is 2-(2-nitropentan-3-ylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(2-nitropentan-3-ylsulfanyl)butanoic acid?
The canonical SMILES for 2-(2-nitropentan-3-ylsulfanyl)butanoic acid is CCC(SC(CC)C(C)[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(2-nitropentan-3-ylsulfanyl)butanoic acid?
The InChIKey is OTUXTESVJJXPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-4-7(6(3)10(13)14)15-8(5-2)9(11)12/h6-8H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 2-(2-nitropentan-3-ylsulfanyl)butanoic acid?
2-(2-nitropentan-3-ylsulfanyl)butanoic acid has a molecular weight of 235.30 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitropentan-3-ylsulfanyl)butanoic acid is sourced from PubChem (CID 172922144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).