[2-(4-nitrophenyl)sulfanylphenyl]methanol

C13H11NO3S — CID 827115

IUPAC[2-(4-nitrophenyl)sulfanylphenyl]methanol
SMILESO=[N+]([O-])c1ccc(Sc2ccccc2CO)cc1
InChIInChI=1S/C13H11NO3S/c15-9-10-3-1-2-4-13(10)18-12-7-5-11(6-8-12)14(16)17/h1-8,15H,9H2
InChIKeyMNLVIHLDKKIENQ-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.24
Rot. Bonds4

About [2-(4-nitrophenyl)sulfanylphenyl]methanol

[2-(4-nitrophenyl)sulfanylphenyl]methanol (PubChem CID 827115) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is [2-(4-nitrophenyl)sulfanylphenyl]methanol.

Molecular Properties

Compound Name[2-(4-nitrophenyl)sulfanylphenyl]methanol
PubChem CID827115
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name[2-(4-nitrophenyl)sulfanylphenyl]methanol
SMILESO=[N+]([O-])c1ccc(Sc2ccccc2CO)cc1
InChIInChI=1S/C13H11NO3S/c15-9-10-3-1-2-4-13(10)18-12-7-5-11(6-8-12)14(16)17/h1-8,15H,9H2
InChIKeyMNLVIHLDKKIENQ-UHFFFAOYSA-N
XLogP3.24
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)sulfanylphenyl]methanol?
The IUPAC name of [2-(4-nitrophenyl)sulfanylphenyl]methanol (CID 827115) is [2-(4-nitrophenyl)sulfanylphenyl]methanol.
What is the SMILES notation for [2-(4-nitrophenyl)sulfanylphenyl]methanol?
The canonical SMILES for [2-(4-nitrophenyl)sulfanylphenyl]methanol is O=[N+]([O-])c1ccc(Sc2ccccc2CO)cc1.
What is the InChIKey of [2-(4-nitrophenyl)sulfanylphenyl]methanol?
The InChIKey is MNLVIHLDKKIENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c15-9-10-3-1-2-4-13(10)18-12-7-5-11(6-8-12)14(16)17/h1-8,15H,9H2.
What are the key properties of [2-(4-nitrophenyl)sulfanylphenyl]methanol?
[2-(4-nitrophenyl)sulfanylphenyl]methanol has a molecular weight of 261.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)sulfanylphenyl]methanol is sourced from PubChem (CID 827115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).