3-benzylsulfanyl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C14H11ClN2O2S2 — CID 18580050

IUPAC3-benzylsulfanyl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(SCc2ccccc2)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H11ClN2O2S2/c15-11-6-7-12-13(8-11)21(18,19)17-14(16-12)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
InChIKeyPBKUJKQLJOTBQW-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.74
Rot. Bonds2

About 3-benzylsulfanyl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-benzylsulfanyl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 18580050) has the molecular formula C14H11ClN2O2S2 and a molecular weight of 338.84 g/mol. Its IUPAC name is 3-benzylsulfanyl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-benzylsulfanyl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID18580050
Molecular FormulaC14H11ClN2O2S2
Molecular Weight338.84 g/mol
Exact Mass338.00
IUPAC Name3-benzylsulfanyl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(SCc2ccccc2)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H11ClN2O2S2/c15-11-6-7-12-13(8-11)21(18,19)17-14(16-12)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
InChIKeyPBKUJKQLJOTBQW-UHFFFAOYSA-N
XLogP3.74
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-benzylsulfanyl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 18580050) is 3-benzylsulfanyl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-benzylsulfanyl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-benzylsulfanyl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(SCc2ccccc2)Nc2ccc(Cl)cc21.
What is the InChIKey of 3-benzylsulfanyl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is PBKUJKQLJOTBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2S2/c15-11-6-7-12-13(8-11)21(18,19)17-14(16-12)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17).
What are the key properties of 3-benzylsulfanyl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-benzylsulfanyl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 338.84 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 18580050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).