(3S)-3-[(1R)-2-nitro-1-phenylethyl]thian-4-one

C13H15NO3S — CID 11499950

IUPAC(3S)-3-[(1R)-2-nitro-1-phenylethyl]thian-4-one
SMILESO=C1CCSC[C@H]1[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H15NO3S/c15-13-6-7-18-9-12(13)11(8-14(16)17)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m0/s1
InChIKeyBBAZNBXIUBGPLI-RYUDHWBXSA-N
MW265.33 g/mol
LogP2.37
Rot. Bonds4

About (3S)-3-[(1R)-2-nitro-1-phenylethyl]thian-4-one

(3S)-3-[(1R)-2-nitro-1-phenylethyl]thian-4-one (PubChem CID 11499950) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is (3S)-3-[(1R)-2-nitro-1-phenylethyl]thian-4-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-2-nitro-1-phenylethyl]thian-4-one
PubChem CID11499950
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name(3S)-3-[(1R)-2-nitro-1-phenylethyl]thian-4-one
SMILESO=C1CCSC[C@H]1[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H15NO3S/c15-13-6-7-18-9-12(13)11(8-14(16)17)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m0/s1
InChIKeyBBAZNBXIUBGPLI-RYUDHWBXSA-N
XLogP2.37
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.37
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-2-nitro-1-phenylethyl]thian-4-one?
The IUPAC name of (3S)-3-[(1R)-2-nitro-1-phenylethyl]thian-4-one (CID 11499950) is (3S)-3-[(1R)-2-nitro-1-phenylethyl]thian-4-one.
What is the SMILES notation for (3S)-3-[(1R)-2-nitro-1-phenylethyl]thian-4-one?
The canonical SMILES for (3S)-3-[(1R)-2-nitro-1-phenylethyl]thian-4-one is O=C1CCSC[C@H]1[C@@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (3S)-3-[(1R)-2-nitro-1-phenylethyl]thian-4-one?
The InChIKey is BBAZNBXIUBGPLI-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-13-6-7-18-9-12(13)11(8-14(16)17)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m0/s1.
What are the key properties of (3S)-3-[(1R)-2-nitro-1-phenylethyl]thian-4-one?
(3S)-3-[(1R)-2-nitro-1-phenylethyl]thian-4-one has a molecular weight of 265.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-2-nitro-1-phenylethyl]thian-4-one is sourced from PubChem (CID 11499950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).