5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid

C12H9NO4S2 — CID 63378291

IUPAC5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H9NO4S2/c14-12(15)11-6-5-10(19-11)7-18-9-3-1-8(2-4-9)13(16)17/h1-6H,7H2,(H,14,15)
InChIKeyYXUXLGJDIYFYBZ-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.65
Rot. Bonds5

About 5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid

5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid (PubChem CID 63378291) has the molecular formula C12H9NO4S2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid
PubChem CID63378291
Molecular FormulaC12H9NO4S2
Molecular Weight295.34 g/mol
Exact Mass295.00
IUPAC Name5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H9NO4S2/c14-12(15)11-6-5-10(19-11)7-18-9-3-1-8(2-4-9)13(16)17/h1-6H,7H2,(H,14,15)
InChIKeyYXUXLGJDIYFYBZ-UHFFFAOYSA-N
XLogP3.65
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.65
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

5-[(4-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63377751
5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid
CID 62269040
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20990292
5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943923
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid
CID 102765714
5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 80733625
4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
5-[[2-(4-nitrophenyl)acetyl]amino]thiophene-2-carboxylic acid
CID 43474780
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid (CID 63378291) is 5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CSc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid?
The InChIKey is YXUXLGJDIYFYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4S2/c14-12(15)11-6-5-10(19-11)7-18-9-3-1-8(2-4-9)13(16)17/h1-6H,7H2,(H,14,15).
What are the key properties of 5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid?
5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63378291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).