S-phenyl 2-nitro-2-phenylethanethioate

C14H11NO3S — CID 175319987

IUPACS-phenyl 2-nitro-2-phenylethanethioate
SMILESO=C(Sc1ccccc1)C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H11NO3S/c16-14(19-12-9-5-2-6-10-12)13(15(17)18)11-7-3-1-4-8-11/h1-10,13H
InChIKeyNRZGWGXMAVSMDY-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.32
Rot. Bonds4

About S-phenyl 2-nitro-2-phenylethanethioate

S-phenyl 2-nitro-2-phenylethanethioate (PubChem CID 175319987) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is S-phenyl 2-nitro-2-phenylethanethioate.

Molecular Properties

Compound NameS-phenyl 2-nitro-2-phenylethanethioate
PubChem CID175319987
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC NameS-phenyl 2-nitro-2-phenylethanethioate
SMILESO=C(Sc1ccccc1)C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H11NO3S/c16-14(19-12-9-5-2-6-10-12)13(15(17)18)11-7-3-1-4-8-11/h1-10,13H
InChIKeyNRZGWGXMAVSMDY-UHFFFAOYSA-N
XLogP3.32
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.32
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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CID 12597831
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benzene;nitro(phenyl)methanol
CID 174698323
[disulfanyl(nitro)methyl]benzene
CID 173217479
S-phenyl 2-methyl-3-oxopentanethioate
CID 11481460
methyl 2-(2-nitro-2-phenylacetyl)benzoate
CID 4081045
S-phenyl (2R)-2-phenyl-2-[[(1R)-1-phenylethyl]amino]ethanethioate
CID 10593785
S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanethioate
CID 101245675
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
(1S,2S)-1-nitro-2-phenylethane-1,2-diol
CID 101193142
4-[(2-nitro-2-phenylacetyl)amino]benzamide
CID 175262505
S-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate
CID 102600745

Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-nitro-2-phenylethanethioate?
The IUPAC name of S-phenyl 2-nitro-2-phenylethanethioate (CID 175319987) is S-phenyl 2-nitro-2-phenylethanethioate.
What is the SMILES notation for S-phenyl 2-nitro-2-phenylethanethioate?
The canonical SMILES for S-phenyl 2-nitro-2-phenylethanethioate is O=C(Sc1ccccc1)C(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of S-phenyl 2-nitro-2-phenylethanethioate?
The InChIKey is NRZGWGXMAVSMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c16-14(19-12-9-5-2-6-10-12)13(15(17)18)11-7-3-1-4-8-11/h1-10,13H.
What are the key properties of S-phenyl 2-nitro-2-phenylethanethioate?
S-phenyl 2-nitro-2-phenylethanethioate has a molecular weight of 273.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-nitro-2-phenylethanethioate is sourced from PubChem (CID 175319987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).