1-[2-[(2S)-oxiran-2-yl]ethyl]-3-phenyl-2λ6,1,3-benzothiadiazole 2,2-dioxide

C16H16N2O3S — CID 46830792

IUPAC1-[2-[(2S)-oxiran-2-yl]ethyl]-3-phenyl-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)N(CC[C@H]2CO2)c2ccccc2N1c1ccccc1
InChIInChI=1S/C16H16N2O3S/c19-22(20)17(11-10-14-12-21-14)15-8-4-5-9-16(15)18(22)13-6-2-1-3-7-13/h1-9,14H,10-12H2/t14-/m0/s1
InChIKeyXIUWFXQQRPCQJU-AWEZNQCLSA-N
MW316.38 g/mol
LogP2.68
Rot. Bonds4

About 1-[2-[(2S)-oxiran-2-yl]ethyl]-3-phenyl-2λ6,1,3-benzothiadiazole 2,2-dioxide

1-[2-[(2S)-oxiran-2-yl]ethyl]-3-phenyl-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 46830792) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-[2-[(2S)-oxiran-2-yl]ethyl]-3-phenyl-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name1-[2-[(2S)-oxiran-2-yl]ethyl]-3-phenyl-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID46830792
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name1-[2-[(2S)-oxiran-2-yl]ethyl]-3-phenyl-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)N(CC[C@H]2CO2)c2ccccc2N1c1ccccc1
InChIInChI=1S/C16H16N2O3S/c19-22(20)17(11-10-14-12-21-14)15-8-4-5-9-16(15)18(22)13-6-2-1-3-7-13/h1-9,14H,10-12H2/t14-/m0/s1
InChIKeyXIUWFXQQRPCQJU-AWEZNQCLSA-N
XLogP2.68
TPSA53.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-oxiran-2-yl]ethyl]-3-phenyl-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 1-[2-[(2S)-oxiran-2-yl]ethyl]-3-phenyl-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 46830792) is 1-[2-[(2S)-oxiran-2-yl]ethyl]-3-phenyl-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 1-[2-[(2S)-oxiran-2-yl]ethyl]-3-phenyl-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 1-[2-[(2S)-oxiran-2-yl]ethyl]-3-phenyl-2λ6,1,3-benzothiadiazole 2,2-dioxide is O=S1(=O)N(CC[C@H]2CO2)c2ccccc2N1c1ccccc1.
What is the InChIKey of 1-[2-[(2S)-oxiran-2-yl]ethyl]-3-phenyl-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is XIUWFXQQRPCQJU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-22(20)17(11-10-14-12-21-14)15-8-4-5-9-16(15)18(22)13-6-2-1-3-7-13/h1-9,14H,10-12H2/t14-/m0/s1.
What are the key properties of 1-[2-[(2S)-oxiran-2-yl]ethyl]-3-phenyl-2λ6,1,3-benzothiadiazole 2,2-dioxide?
1-[2-[(2S)-oxiran-2-yl]ethyl]-3-phenyl-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 316.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-oxiran-2-yl]ethyl]-3-phenyl-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 46830792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).