2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid

C12H15NO5S — CID 105353097

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1ccc(OC)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H15NO5S/c1-3-11(12(14)15)19-7-8-4-5-10(18-2)9(6-8)13(16)17/h4-6,11H,3,7H2,1-2H3,(H,14,15)
InChIKeyNQDXTHZFLDXGIL-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.70
Rot. Bonds7

About 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid (PubChem CID 105353097) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
PubChem CID105353097
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1ccc(OC)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H15NO5S/c1-3-11(12(14)15)19-7-8-4-5-10(18-2)9(6-8)13(16)17/h4-6,11H,3,7H2,1-2H3,(H,14,15)
InChIKeyNQDXTHZFLDXGIL-UHFFFAOYSA-N
XLogP2.70
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol
CID 66137956
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid
CID 105352638
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744
2-amino-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 60929864
3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid
CID 103973341
(2R)-2-[(4-methoxy-3-nitrophenyl)methoxy]propanoic acid
CID 104875231
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604
2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid
CID 105352718
1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66218983
3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid
CID 87118165
2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119205758
2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid
CID 62740100

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid (CID 105353097) is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid is CCC(SCc1ccc(OC)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid?
The InChIKey is NQDXTHZFLDXGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-3-11(12(14)15)19-7-8-4-5-10(18-2)9(6-8)13(16)17/h4-6,11H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid?
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid has a molecular weight of 285.32 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105353097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).