O-nitro 2-phenylethanethioate

C8H7NO3S — CID 139654311

IUPACO-nitro 2-phenylethanethioate
SMILESO=[N+]([O-])OC(=S)Cc1ccccc1
InChIInChI=1S/C8H7NO3S/c10-9(11)12-8(13)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyNNNFACQHXFVGSD-UHFFFAOYSA-N
MW197.22 g/mol
LogP1.76
Rot. Bonds3

About O-nitro 2-phenylethanethioate

O-nitro 2-phenylethanethioate (PubChem CID 139654311) has the molecular formula C8H7NO3S and a molecular weight of 197.22 g/mol. Its IUPAC name is O-nitro 2-phenylethanethioate.

Molecular Properties

Compound NameO-nitro 2-phenylethanethioate
PubChem CID139654311
Molecular FormulaC8H7NO3S
Molecular Weight197.22 g/mol
Exact Mass197.01
IUPAC NameO-nitro 2-phenylethanethioate
SMILESO=[N+]([O-])OC(=S)Cc1ccccc1
InChIInChI=1S/C8H7NO3S/c10-9(11)12-8(13)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyNNNFACQHXFVGSD-UHFFFAOYSA-N
XLogP1.76
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-nitro 2-phenylethanethioate?
The IUPAC name of O-nitro 2-phenylethanethioate (CID 139654311) is O-nitro 2-phenylethanethioate.
What is the SMILES notation for O-nitro 2-phenylethanethioate?
The canonical SMILES for O-nitro 2-phenylethanethioate is O=[N+]([O-])OC(=S)Cc1ccccc1.
What is the InChIKey of O-nitro 2-phenylethanethioate?
The InChIKey is NNNFACQHXFVGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c10-9(11)12-8(13)6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of O-nitro 2-phenylethanethioate?
O-nitro 2-phenylethanethioate has a molecular weight of 197.22 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-nitro 2-phenylethanethioate is sourced from PubChem (CID 139654311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).