S-[(4-nitrophenyl)methyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate

C12H12N2O5S — CID 162671276

IUPACS-[(4-nitrophenyl)methyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate
SMILESO=C(N[C@H]1CCOC1=O)SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O5S/c15-11-10(5-6-19-11)13-12(16)20-7-8-1-3-9(4-2-8)14(17)18/h1-4,10H,5-7H2,(H,13,16)/t10-/m0/s1
InChIKeyYBAXSYRKYJHBNE-JTQLQIEISA-N
MW296.30 g/mol
LogP1.85
Rot. Bonds4

About S-[(4-nitrophenyl)methyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate

S-[(4-nitrophenyl)methyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate (PubChem CID 162671276) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is S-[(4-nitrophenyl)methyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate.

Molecular Properties

Compound NameS-[(4-nitrophenyl)methyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate
PubChem CID162671276
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC NameS-[(4-nitrophenyl)methyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate
SMILESO=C(N[C@H]1CCOC1=O)SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O5S/c15-11-10(5-6-19-11)13-12(16)20-7-8-1-3-9(4-2-8)14(17)18/h1-4,10H,5-7H2,(H,13,16)/t10-/m0/s1
InChIKeyYBAXSYRKYJHBNE-JTQLQIEISA-N
XLogP1.85
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of S-[(4-nitrophenyl)methyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate?
The IUPAC name of S-[(4-nitrophenyl)methyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate (CID 162671276) is S-[(4-nitrophenyl)methyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate.
What is the SMILES notation for S-[(4-nitrophenyl)methyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate?
The canonical SMILES for S-[(4-nitrophenyl)methyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate is O=C(N[C@H]1CCOC1=O)SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of S-[(4-nitrophenyl)methyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate?
The InChIKey is YBAXSYRKYJHBNE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12N2O5S/c15-11-10(5-6-19-11)13-12(16)20-7-8-1-3-9(4-2-8)14(17)18/h1-4,10H,5-7H2,(H,13,16)/t10-/m0/s1.
What are the key properties of S-[(4-nitrophenyl)methyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate?
S-[(4-nitrophenyl)methyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate has a molecular weight of 296.30 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-nitrophenyl)methyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate is sourced from PubChem (CID 162671276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).