2-[(2-nitrophenyl)methylsulfanyl]ethanol

C9H11NO3S — CID 43419450

IUPAC2-[(2-nitrophenyl)methylsulfanyl]ethanol
SMILESO=[N+]([O-])c1ccccc1CSCCO
InChIInChI=1S/C9H11NO3S/c11-5-6-14-7-8-3-1-2-4-9(8)10(12)13/h1-4,11H,5-7H2
InChIKeyMJNVUOXCYDIUBX-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.82
Rot. Bonds5

About 2-[(2-nitrophenyl)methylsulfanyl]ethanol

2-[(2-nitrophenyl)methylsulfanyl]ethanol (PubChem CID 43419450) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[(2-nitrophenyl)methylsulfanyl]ethanol
PubChem CID43419450
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name2-[(2-nitrophenyl)methylsulfanyl]ethanol
SMILESO=[N+]([O-])c1ccccc1CSCCO
InChIInChI=1S/C9H11NO3S/c11-5-6-14-7-8-3-1-2-4-9(8)10(12)13/h1-4,11H,5-7H2
InChIKeyMJNVUOXCYDIUBX-UHFFFAOYSA-N
XLogP1.82
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)methylsulfanyl]ethanol?
The IUPAC name of 2-[(2-nitrophenyl)methylsulfanyl]ethanol (CID 43419450) is 2-[(2-nitrophenyl)methylsulfanyl]ethanol.
What is the SMILES notation for 2-[(2-nitrophenyl)methylsulfanyl]ethanol?
The canonical SMILES for 2-[(2-nitrophenyl)methylsulfanyl]ethanol is O=[N+]([O-])c1ccccc1CSCCO.
What is the InChIKey of 2-[(2-nitrophenyl)methylsulfanyl]ethanol?
The InChIKey is MJNVUOXCYDIUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c11-5-6-14-7-8-3-1-2-4-9(8)10(12)13/h1-4,11H,5-7H2.
What are the key properties of 2-[(2-nitrophenyl)methylsulfanyl]ethanol?
2-[(2-nitrophenyl)methylsulfanyl]ethanol has a molecular weight of 213.26 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)methylsulfanyl]ethanol is sourced from PubChem (CID 43419450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).