[(2S,3S,4S)-3-nitro-4-phenylthietan-2-yl] nitrate

C9H8N2O5S — CID 177477970

IUPAC[(2S,3S,4S)-3-nitro-4-phenylthietan-2-yl] nitrate
SMILESO=[N+]([O-])O[C@H]1S[C@@H](c2ccccc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O5S/c12-10(13)7-8(6-4-2-1-3-5-6)17-9(7)16-11(14)15/h1-5,7-9H/t7-,8-,9-/m0/s1
InChIKeyHOZSXIKGSXDTLV-CIUDSAMLSA-N
MW256.24 g/mol
LogP1.65
Rot. Bonds4

About [(2S,3S,4S)-3-nitro-4-phenylthietan-2-yl] nitrate

[(2S,3S,4S)-3-nitro-4-phenylthietan-2-yl] nitrate (PubChem CID 177477970) has the molecular formula C9H8N2O5S and a molecular weight of 256.24 g/mol. Its IUPAC name is [(2S,3S,4S)-3-nitro-4-phenylthietan-2-yl] nitrate.

Molecular Properties

Compound Name[(2S,3S,4S)-3-nitro-4-phenylthietan-2-yl] nitrate
PubChem CID177477970
Molecular FormulaC9H8N2O5S
Molecular Weight256.24 g/mol
Exact Mass256.02
IUPAC Name[(2S,3S,4S)-3-nitro-4-phenylthietan-2-yl] nitrate
SMILESO=[N+]([O-])O[C@H]1S[C@@H](c2ccccc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O5S/c12-10(13)7-8(6-4-2-1-3-5-6)17-9(7)16-11(14)15/h1-5,7-9H/t7-,8-,9-/m0/s1
InChIKeyHOZSXIKGSXDTLV-CIUDSAMLSA-N
XLogP1.65
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 51.65
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-3-nitro-4-phenylthietan-2-yl] nitrate?
The IUPAC name of [(2S,3S,4S)-3-nitro-4-phenylthietan-2-yl] nitrate (CID 177477970) is [(2S,3S,4S)-3-nitro-4-phenylthietan-2-yl] nitrate.
What is the SMILES notation for [(2S,3S,4S)-3-nitro-4-phenylthietan-2-yl] nitrate?
The canonical SMILES for [(2S,3S,4S)-3-nitro-4-phenylthietan-2-yl] nitrate is O=[N+]([O-])O[C@H]1S[C@@H](c2ccccc2)[C@@H]1[N+](=O)[O-].
What is the InChIKey of [(2S,3S,4S)-3-nitro-4-phenylthietan-2-yl] nitrate?
The InChIKey is HOZSXIKGSXDTLV-CIUDSAMLSA-N. The full InChI is InChI=1S/C9H8N2O5S/c12-10(13)7-8(6-4-2-1-3-5-6)17-9(7)16-11(14)15/h1-5,7-9H/t7-,8-,9-/m0/s1.
What are the key properties of [(2S,3S,4S)-3-nitro-4-phenylthietan-2-yl] nitrate?
[(2S,3S,4S)-3-nitro-4-phenylthietan-2-yl] nitrate has a molecular weight of 256.24 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-3-nitro-4-phenylthietan-2-yl] nitrate is sourced from PubChem (CID 177477970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).