3-[(4-fluorophenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide

C15H12FNO2S2 — CID 1490979

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide
SMILESO=S1(=O)C=C(SCc2ccc(F)cc2)Nc2ccccc21
InChIInChI=1S/C15H12FNO2S2/c16-12-7-5-11(6-8-12)9-20-15-10-21(18,19)14-4-2-1-3-13(14)17-15/h1-8,10,17H,9H2
InChIKeyQATYVOAGCPUUJV-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.76
Rot. Bonds3

About 3-[(4-fluorophenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide

3-[(4-fluorophenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide (PubChem CID 1490979) has the molecular formula C15H12FNO2S2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide
PubChem CID1490979
Molecular FormulaC15H12FNO2S2
Molecular Weight321.40 g/mol
Exact Mass321.03
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide
SMILESO=S1(=O)C=C(SCc2ccc(F)cc2)Nc2ccccc21
InChIInChI=1S/C15H12FNO2S2/c16-12-7-5-11(6-8-12)9-20-15-10-21(18,19)14-4-2-1-3-13(14)17-15/h1-8,10,17H,9H2
InChIKeyQATYVOAGCPUUJV-UHFFFAOYSA-N
XLogP3.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide (CID 1490979) is 3-[(4-fluorophenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide is O=S1(=O)C=C(SCc2ccc(F)cc2)Nc2ccccc21.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide?
The InChIKey is QATYVOAGCPUUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2S2/c16-12-7-5-11(6-8-12)9-20-15-10-21(18,19)14-4-2-1-3-13(14)17-15/h1-8,10,17H,9H2.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide?
3-[(4-fluorophenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide has a molecular weight of 321.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide is sourced from PubChem (CID 1490979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).