2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol

C16H16N2O6S — CID 54510850

IUPAC2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(CO)SC(CO)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O6S/c19-9-15(11-1-5-13(6-2-11)17(21)22)25-16(10-20)12-3-7-14(8-4-12)18(23)24/h1-8,15-16,19-20H,9-10H2
InChIKeyYIZXFQDHOBEMBH-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.00
Rot. Bonds8

About 2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol

2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol (PubChem CID 54510850) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is 2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
PubChem CID54510850
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(CO)SC(CO)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O6S/c19-9-15(11-1-5-13(6-2-11)17(21)22)25-16(10-20)12-3-7-14(8-4-12)18(23)24/h1-8,15-16,19-20H,9-10H2
InChIKeyYIZXFQDHOBEMBH-UHFFFAOYSA-N
XLogP3.00
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277
(2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol
CID 55276773
bis(4-nitrophenyl)methanol
CID 12768612
3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol
CID 151398704
2-(2-hydroxyethylamino)-2-(4-nitrophenyl)ethanol
CID 67119722
2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
CID 165362766
[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium
CID 15564385
2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol
CID 175350526
2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol
CID 54436252
3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol
CID 170764570
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol?
The IUPAC name of 2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol (CID 54510850) is 2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol is O=[N+]([O-])c1ccc(C(CO)SC(CO)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol?
The InChIKey is YIZXFQDHOBEMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c19-9-15(11-1-5-13(6-2-11)17(21)22)25-16(10-20)12-3-7-14(8-4-12)18(23)24/h1-8,15-16,19-20H,9-10H2.
What are the key properties of 2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol?
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol has a molecular weight of 364.38 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol is sourced from PubChem (CID 54510850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).