2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid

C13H15NO5S — CID 107746095

IUPAC2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid
SMILESCC1OCCC1SCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H15NO5S/c1-8-11(5-6-19-8)20-7-9-3-2-4-10(14(17)18)12(9)13(15)16/h2-4,8,11H,5-7H2,1H3,(H,15,16)
InChIKeyZAHCZCXFZNIAJA-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.70
Rot. Bonds5

About 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid

2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid (PubChem CID 107746095) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid
PubChem CID107746095
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid
SMILESCC1OCCC1SCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H15NO5S/c1-8-11(5-6-19-8)20-7-9-3-2-4-10(14(17)18)12(9)13(15)16/h2-4,8,11H,5-7H2,1H3,(H,15,16)
InChIKeyZAHCZCXFZNIAJA-UHFFFAOYSA-N
XLogP2.70
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
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

2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid
CID 103251541
2-nitro-6-[(oxolan-2-ylmethylamino)methyl]benzoic acid
CID 103234743
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid
CID 103239330
2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825186
2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid
CID 104825886
2-methyl-3-(nitromethylsulfanyl)oxolane
CID 130634972
2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 102959385
2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 104825845
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825217
2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid
CID 113457428
2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825201

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid (CID 107746095) is 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid is CC1OCCC1SCc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid?
The InChIKey is ZAHCZCXFZNIAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-8-11(5-6-19-8)20-7-9-3-2-4-10(14(17)18)12(9)13(15)16/h2-4,8,11H,5-7H2,1H3,(H,15,16).
What are the key properties of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid?
2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid has a molecular weight of 297.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid is sourced from PubChem (CID 107746095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).