(3R)-3-methyl-1-(4-nitrophenyl)-3-phenyl-4-sulfanylideneazetidin-2-one

C16H12N2O3S — CID 139037539

IUPAC(3R)-3-methyl-1-(4-nitrophenyl)-3-phenyl-4-sulfanylideneazetidin-2-one
SMILESC[C@@]1(c2ccccc2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=S
InChIInChI=1S/C16H12N2O3S/c1-16(11-5-3-2-4-6-11)14(19)17(15(16)22)12-7-9-13(10-8-12)18(20)21/h2-10H,1H3/t16-/m1/s1
InChIKeyBXCKNNKSQRWEGT-MRXNPFEDSA-N
MW312.35 g/mol
LogP3.23
Rot. Bonds3

About (3R)-3-methyl-1-(4-nitrophenyl)-3-phenyl-4-sulfanylideneazetidin-2-one

(3R)-3-methyl-1-(4-nitrophenyl)-3-phenyl-4-sulfanylideneazetidin-2-one (PubChem CID 139037539) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is (3R)-3-methyl-1-(4-nitrophenyl)-3-phenyl-4-sulfanylideneazetidin-2-one.

Molecular Properties

Compound Name(3R)-3-methyl-1-(4-nitrophenyl)-3-phenyl-4-sulfanylideneazetidin-2-one
PubChem CID139037539
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name(3R)-3-methyl-1-(4-nitrophenyl)-3-phenyl-4-sulfanylideneazetidin-2-one
SMILESC[C@@]1(c2ccccc2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=S
InChIInChI=1S/C16H12N2O3S/c1-16(11-5-3-2-4-6-11)14(19)17(15(16)22)12-7-9-13(10-8-12)18(20)21/h2-10H,1H3/t16-/m1/s1
InChIKeyBXCKNNKSQRWEGT-MRXNPFEDSA-N
XLogP3.23
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.23
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-(4-nitrophenyl)-3-phenyl-4-sulfanylideneazetidin-2-one?
The IUPAC name of (3R)-3-methyl-1-(4-nitrophenyl)-3-phenyl-4-sulfanylideneazetidin-2-one (CID 139037539) is (3R)-3-methyl-1-(4-nitrophenyl)-3-phenyl-4-sulfanylideneazetidin-2-one.
What is the SMILES notation for (3R)-3-methyl-1-(4-nitrophenyl)-3-phenyl-4-sulfanylideneazetidin-2-one?
The canonical SMILES for (3R)-3-methyl-1-(4-nitrophenyl)-3-phenyl-4-sulfanylideneazetidin-2-one is C[C@@]1(c2ccccc2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=S.
What is the InChIKey of (3R)-3-methyl-1-(4-nitrophenyl)-3-phenyl-4-sulfanylideneazetidin-2-one?
The InChIKey is BXCKNNKSQRWEGT-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H12N2O3S/c1-16(11-5-3-2-4-6-11)14(19)17(15(16)22)12-7-9-13(10-8-12)18(20)21/h2-10H,1H3/t16-/m1/s1.
What are the key properties of (3R)-3-methyl-1-(4-nitrophenyl)-3-phenyl-4-sulfanylideneazetidin-2-one?
(3R)-3-methyl-1-(4-nitrophenyl)-3-phenyl-4-sulfanylideneazetidin-2-one has a molecular weight of 312.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-(4-nitrophenyl)-3-phenyl-4-sulfanylideneazetidin-2-one is sourced from PubChem (CID 139037539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).