2-(2-hydroxy-1-propan-2-ylsulfanylethyl)-4-nitrophenol

C11H15NO4S — CID 14248925

IUPAC2-(2-hydroxy-1-propan-2-ylsulfanylethyl)-4-nitrophenol
SMILESCC(C)SC(CO)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H15NO4S/c1-7(2)17-11(6-13)9-5-8(12(15)16)3-4-10(9)14/h3-5,7,11,13-14H,6H2,1-2H3
InChIKeyQLSBBKGVKWYTEH-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.48
Rot. Bonds5

About 2-(2-hydroxy-1-propan-2-ylsulfanylethyl)-4-nitrophenol

2-(2-hydroxy-1-propan-2-ylsulfanylethyl)-4-nitrophenol (PubChem CID 14248925) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-(2-hydroxy-1-propan-2-ylsulfanylethyl)-4-nitrophenol.

Molecular Properties

Compound Name2-(2-hydroxy-1-propan-2-ylsulfanylethyl)-4-nitrophenol
PubChem CID14248925
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-(2-hydroxy-1-propan-2-ylsulfanylethyl)-4-nitrophenol
SMILESCC(C)SC(CO)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H15NO4S/c1-7(2)17-11(6-13)9-5-8(12(15)16)3-4-10(9)14/h3-5,7,11,13-14H,6H2,1-2H3
InChIKeyQLSBBKGVKWYTEH-UHFFFAOYSA-N
XLogP2.48
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.48
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

2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride
CID 171217252
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol
CID 131546874
2-[(1S)-1-aminobutyl]-4-nitrophenol;hydrochloride
CID 171217256
2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride
CID 171217299
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride
CID 171260784
2-(2,5-dinitrophenyl)propan-1-ol
CID 22708683
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
CID 54510850
3-amino-2-(2-hydroxy-5-nitrophenyl)propanoic acid
CID 117324797
2-[(1R)-1-amino-4-hydroxybutyl]-4-nitrophenol
CID 165349921
2-amino-4-nitrophenol;ethanol
CID 174857010
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride
CID 171245431
2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol
CID 171312782

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-1-propan-2-ylsulfanylethyl)-4-nitrophenol?
The IUPAC name of 2-(2-hydroxy-1-propan-2-ylsulfanylethyl)-4-nitrophenol (CID 14248925) is 2-(2-hydroxy-1-propan-2-ylsulfanylethyl)-4-nitrophenol.
What is the SMILES notation for 2-(2-hydroxy-1-propan-2-ylsulfanylethyl)-4-nitrophenol?
The canonical SMILES for 2-(2-hydroxy-1-propan-2-ylsulfanylethyl)-4-nitrophenol is CC(C)SC(CO)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-(2-hydroxy-1-propan-2-ylsulfanylethyl)-4-nitrophenol?
The InChIKey is QLSBBKGVKWYTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-7(2)17-11(6-13)9-5-8(12(15)16)3-4-10(9)14/h3-5,7,11,13-14H,6H2,1-2H3.
What are the key properties of 2-(2-hydroxy-1-propan-2-ylsulfanylethyl)-4-nitrophenol?
2-(2-hydroxy-1-propan-2-ylsulfanylethyl)-4-nitrophenol has a molecular weight of 257.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-1-propan-2-ylsulfanylethyl)-4-nitrophenol is sourced from PubChem (CID 14248925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).