2-(4-nitrophenyl)sulfanyloxyethanol

C8H9NO4S — CID 71051820

IUPAC2-(4-nitrophenyl)sulfanyloxyethanol
SMILESO=[N+]([O-])c1ccc(SOCCO)cc1
InChIInChI=1S/C8H9NO4S/c10-5-6-13-14-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2
InChIKeyBZFSEBUSIHMCFT-UHFFFAOYSA-N
MW215.23 g/mol
LogP1.61
Rot. Bonds5

About 2-(4-nitrophenyl)sulfanyloxyethanol

2-(4-nitrophenyl)sulfanyloxyethanol (PubChem CID 71051820) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyloxyethanol.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyloxyethanol
PubChem CID71051820
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name2-(4-nitrophenyl)sulfanyloxyethanol
SMILESO=[N+]([O-])c1ccc(SOCCO)cc1
InChIInChI=1S/C8H9NO4S/c10-5-6-13-14-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2
InChIKeyBZFSEBUSIHMCFT-UHFFFAOYSA-N
XLogP1.61
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-pentoxysulfanylbenzene
CID 86164010
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
[4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63835646
1-nitro-4-(trifluoromethoxysulfanyl)benzene
CID 21203462
2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 14691830
2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethanol
CID 15221740
(4-nitrophenyl)sulfanyl trifluoromethanesulfonate
CID 12963238
3-hydroxypropoxy-(4-nitrophenyl)borinate
CID 22217248
2-[2-[2-[2-[3-(4-nitrophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 22975886
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
2-[2-(2-hydroxyethoxy)-4-nitrophenoxy]ethanol
CID 593462

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyloxyethanol?
The IUPAC name of 2-(4-nitrophenyl)sulfanyloxyethanol (CID 71051820) is 2-(4-nitrophenyl)sulfanyloxyethanol.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyloxyethanol?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyloxyethanol is O=[N+]([O-])c1ccc(SOCCO)cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyloxyethanol?
The InChIKey is BZFSEBUSIHMCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c10-5-6-13-14-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2.
What are the key properties of 2-(4-nitrophenyl)sulfanyloxyethanol?
2-(4-nitrophenyl)sulfanyloxyethanol has a molecular weight of 215.23 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyloxyethanol is sourced from PubChem (CID 71051820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).