3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol

C10H14N2O3S — CID 66105283

IUPAC3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C10H14N2O3S/c1-7(5-13)6-16-10-3-2-8(12(14)15)4-9(10)11/h2-4,7,13H,5-6,11H2,1H3
InChIKeyFNZUGQQHHKSINP-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.90
Rot. Bonds5

About 3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol

3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol (PubChem CID 66105283) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol
PubChem CID66105283
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C10H14N2O3S/c1-7(5-13)6-16-10-3-2-8(12(14)15)4-9(10)11/h2-4,7,13H,5-6,11H2,1H3
InChIKeyFNZUGQQHHKSINP-UHFFFAOYSA-N
XLogP1.90
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid
CID 66104410
3-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzamide
CID 66105071
2-butylsulfanyl-5-nitroaniline
CID 62508477
2-amino-4-nitrophenol;ethanol
CID 174857010
2-(2-methylphenyl)sulfanyl-5-nitroaniline
CID 55080116
1-(2-amino-5-nitrophenyl)ethane-1,2-diol
CID 11321550
3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol
CID 80891363
N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide
CID 76935104
methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate
CID 113374966
3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol
CID 80890381
3-(4-amino-3-methylphenyl)sulfanyl-2-methylpropan-1-ol
CID 66103746

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol (CID 66105283) is 3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol is CC(CO)CSc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol?
The InChIKey is FNZUGQQHHKSINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-7(5-13)6-16-10-3-2-8(12(14)15)4-9(10)11/h2-4,7,13H,5-6,11H2,1H3.
What are the key properties of 3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol?
3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol has a molecular weight of 242.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 66105283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).