2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid

C11H13NO5S — CID 66104410

IUPAC2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid
SMILESCC(CO)CSc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C11H13NO5S/c1-7(5-13)6-18-10-4-8(12(16)17)2-3-9(10)11(14)15/h2-4,7,13H,5-6H2,1H3,(H,14,15)
InChIKeyWKTVRSSCJBBBCO-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.01
Rot. Bonds6

About 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid

2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid (PubChem CID 66104410) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid
PubChem CID66104410
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid
SMILESCC(CO)CSc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C11H13NO5S/c1-7(5-13)6-18-10-4-8(12(16)17)2-3-9(10)11(14)15/h2-4,7,13H,5-6H2,1H3,(H,14,15)
InChIKeyWKTVRSSCJBBBCO-UHFFFAOYSA-N
XLogP2.01
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
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

1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone
CID 66106042
3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol
CID 66105283
2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-4-nitrobenzoic acid
CID 100974963
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid
CID 81309040
2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
CID 114790123
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106161932
2-butan-2-ylsulfanyl-5-nitrobenzoic acid
CID 43176904
2-butan-2-yloxycarbonyl-5-nitrobenzoic acid
CID 70631591
5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid
CID 66104193
2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid
CID 104501169
bis(4-nitrophthalic acid);zirconium
CID 5176883

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid?
The IUPAC name of 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid (CID 66104410) is 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid.
What is the SMILES notation for 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid?
The canonical SMILES for 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid is CC(CO)CSc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid?
The InChIKey is WKTVRSSCJBBBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-7(5-13)6-18-10-4-8(12(16)17)2-3-9(10)11(14)15/h2-4,7,13H,5-6H2,1H3,(H,14,15).
What are the key properties of 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid?
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid has a molecular weight of 271.29 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid is sourced from PubChem (CID 66104410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).