4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfinyl-3-nitrobenzoic acid

C16H14N2O9S2 — CID 86756413

IUPAC4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfinyl-3-nitrobenzoic acid
SMILESCS(=O)c1ccc(C(=O)O)cc1[N+](=O)[O-].CSc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO5S.C8H7NO4S/c1-15(14)7-3-2-5(8(10)11)4-6(7)9(12)13;1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11);2-4H,1H3,(H,10,11)
InChIKeyNCMKYWCCCCLUJP-UHFFFAOYSA-N
MW442.43 g/mol
LogP3.05
Rot. Bonds6

About 4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfinyl-3-nitrobenzoic acid

4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfinyl-3-nitrobenzoic acid (PubChem CID 86756413) has the molecular formula C16H14N2O9S2 and a molecular weight of 442.43 g/mol. Its IUPAC name is 4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfinyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfinyl-3-nitrobenzoic acid
PubChem CID86756413
Molecular FormulaC16H14N2O9S2
Molecular Weight442.43 g/mol
Exact Mass442.01
IUPAC Name4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfinyl-3-nitrobenzoic acid
SMILESCS(=O)c1ccc(C(=O)O)cc1[N+](=O)[O-].CSc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO5S.C8H7NO4S/c1-15(14)7-3-2-5(8(10)11)4-6(7)9(12)13;1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11);2-4H,1H3,(H,10,11)
InChIKeyNCMKYWCCCCLUJP-UHFFFAOYSA-N
XLogP3.05
TPSA177.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfonyl-3-nitrobenzoic acid
CID 87995060
2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one
CID 134618949
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956
4-cyclopentylsulfanyl-3-nitrobenzoic acid
CID 5305268
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid
CID 43239789
N-methoxy-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 18129571
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091
4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid
CID 119357255
1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 65453650
4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid
CID 67241677

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfinyl-3-nitrobenzoic acid?
The IUPAC name of 4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfinyl-3-nitrobenzoic acid (CID 86756413) is 4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfinyl-3-nitrobenzoic acid.
What is the SMILES notation for 4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfinyl-3-nitrobenzoic acid?
The canonical SMILES for 4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfinyl-3-nitrobenzoic acid is CS(=O)c1ccc(C(=O)O)cc1[N+](=O)[O-].CSc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfinyl-3-nitrobenzoic acid?
The InChIKey is NCMKYWCCCCLUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5S.C8H7NO4S/c1-15(14)7-3-2-5(8(10)11)4-6(7)9(12)13;1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11);2-4H,1H3,(H,10,11).
What are the key properties of 4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfinyl-3-nitrobenzoic acid?
4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfinyl-3-nitrobenzoic acid has a molecular weight of 442.43 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfinyl-3-nitrobenzoic acid is sourced from PubChem (CID 86756413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).