4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate

C15H12NO4S- — CID 5154041

IUPAC4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate
SMILESCc1ccccc1CSc1ccc(C(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO4S/c1-10-4-2-3-5-12(10)9-21-14-7-6-11(15(17)18)8-13(14)16(19)20/h2-8H,9H2,1H3,(H,17,18)/p-1
InChIKeyXGBNVHYBOKVNDT-UHFFFAOYSA-M
MW302.33 g/mol
LogP2.56
Rot. Bonds5

About 4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate

4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate (PubChem CID 5154041) has the molecular formula C15H12NO4S- and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Name4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate
PubChem CID5154041
Molecular FormulaC15H12NO4S-
Molecular Weight302.33 g/mol
Exact Mass302.05
IUPAC Name4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate
SMILESCc1ccccc1CSc1ccc(C(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO4S/c1-10-4-2-3-5-12(10)9-21-14-7-6-11(15(17)18)8-13(14)16(19)20/h2-8H,9H2,1H3,(H,17,18)/p-1
InChIKeyXGBNVHYBOKVNDT-UHFFFAOYSA-M
XLogP2.56
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
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

4-[(2,5-difluorophenyl)methylsulfanyl]-3-nitrobenzoate
CID 5233214
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
CID 3490941
3-methyl-4-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 63513168
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086
5-[(2-methylphenyl)methylsulfanyl]-2-nitrobenzonitrile
CID 115501633
2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene
CID 112786293
[4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone
CID 3572621
1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
CID 26471864
4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 4278118
4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 80557072

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate?
The IUPAC name of 4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate (CID 5154041) is 4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate.
What is the SMILES notation for 4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate?
The canonical SMILES for 4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate is Cc1ccccc1CSc1ccc(C(=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate?
The InChIKey is XGBNVHYBOKVNDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13NO4S/c1-10-4-2-3-5-12(10)9-21-14-7-6-11(15(17)18)8-13(14)16(19)20/h2-8H,9H2,1H3,(H,17,18)/p-1.
What are the key properties of 4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate?
4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate has a molecular weight of 302.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 5154041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).