(4R,5S)-4-methyl-6-nitro-1-phenyl-5-thiophen-2-ylhexan-3-one

C17H19NO3S — CID 100981526

IUPAC(4R,5S)-4-methyl-6-nitro-1-phenyl-5-thiophen-2-ylhexan-3-one
SMILESC[C@@H](C(=O)CCc1ccccc1)[C@@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C17H19NO3S/c1-13(15(12-18(20)21)17-8-5-11-22-17)16(19)10-9-14-6-3-2-4-7-14/h2-8,11,13,15H,9-10,12H2,1H3/t13-,15-/m1/s1
InChIKeyMUZPHGVEPNEZGE-UKRRQHHQSA-N
MW317.41 g/mol
LogP3.95
Rot. Bonds8

About (4R,5S)-4-methyl-6-nitro-1-phenyl-5-thiophen-2-ylhexan-3-one

(4R,5S)-4-methyl-6-nitro-1-phenyl-5-thiophen-2-ylhexan-3-one (PubChem CID 100981526) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is (4R,5S)-4-methyl-6-nitro-1-phenyl-5-thiophen-2-ylhexan-3-one.

Molecular Properties

Compound Name(4R,5S)-4-methyl-6-nitro-1-phenyl-5-thiophen-2-ylhexan-3-one
PubChem CID100981526
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name(4R,5S)-4-methyl-6-nitro-1-phenyl-5-thiophen-2-ylhexan-3-one
SMILESC[C@@H](C(=O)CCc1ccccc1)[C@@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C17H19NO3S/c1-13(15(12-18(20)21)17-8-5-11-22-17)16(19)10-9-14-6-3-2-4-7-14/h2-8,11,13,15H,9-10,12H2,1H3/t13-,15-/m1/s1
InChIKeyMUZPHGVEPNEZGE-UKRRQHHQSA-N
XLogP3.95
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.95
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 (4R,5S)-4-methyl-6-nitro-1-phenyl-5-thiophen-2-ylhexan-3-one?
The IUPAC name of (4R,5S)-4-methyl-6-nitro-1-phenyl-5-thiophen-2-ylhexan-3-one (CID 100981526) is (4R,5S)-4-methyl-6-nitro-1-phenyl-5-thiophen-2-ylhexan-3-one.
What is the SMILES notation for (4R,5S)-4-methyl-6-nitro-1-phenyl-5-thiophen-2-ylhexan-3-one?
The canonical SMILES for (4R,5S)-4-methyl-6-nitro-1-phenyl-5-thiophen-2-ylhexan-3-one is C[C@@H](C(=O)CCc1ccccc1)[C@@H](C[N+](=O)[O-])c1cccs1.
What is the InChIKey of (4R,5S)-4-methyl-6-nitro-1-phenyl-5-thiophen-2-ylhexan-3-one?
The InChIKey is MUZPHGVEPNEZGE-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-13(15(12-18(20)21)17-8-5-11-22-17)16(19)10-9-14-6-3-2-4-7-14/h2-8,11,13,15H,9-10,12H2,1H3/t13-,15-/m1/s1.
What are the key properties of (4R,5S)-4-methyl-6-nitro-1-phenyl-5-thiophen-2-ylhexan-3-one?
(4R,5S)-4-methyl-6-nitro-1-phenyl-5-thiophen-2-ylhexan-3-one has a molecular weight of 317.41 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-6-nitro-1-phenyl-5-thiophen-2-ylhexan-3-one is sourced from PubChem (CID 100981526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).