7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C10H7FN2O2S2 — CID 82213848

IUPAC7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESC#CCSC1=NS(=O)(=O)c2cc(F)ccc2N1
InChIInChI=1S/C10H7FN2O2S2/c1-2-5-16-10-12-8-4-3-7(11)6-9(8)17(14,15)13-10/h1,3-4,6H,5H2,(H,12,13)
InChIKeyJODMPAZWJAANMR-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.66
Rot. Bonds1

About 7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 82213848) has the molecular formula C10H7FN2O2S2 and a molecular weight of 270.31 g/mol. Its IUPAC name is 7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID82213848
Molecular FormulaC10H7FN2O2S2
Molecular Weight270.31 g/mol
Exact Mass269.99
IUPAC Name7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESC#CCSC1=NS(=O)(=O)c2cc(F)ccc2N1
InChIInChI=1S/C10H7FN2O2S2/c1-2-5-16-10-12-8-4-3-7(11)6-9(8)17(14,15)13-10/h1,3-4,6H,5H2,(H,12,13)
InChIKeyJODMPAZWJAANMR-UHFFFAOYSA-N
XLogP1.66
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 7386859
N-[(2-chlorophenyl)methyl]-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 16823442
N-(3-chlorophenyl)-2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 7386874
3-[(3-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 18580051
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 22588883
2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 18579967
7-ethyl-3-ethylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213720
3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol
CID 94948869
7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213756
3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine
CID 82213830
3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948865
7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948248

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 82213848) is 7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is C#CCSC1=NS(=O)(=O)c2cc(F)ccc2N1.
What is the InChIKey of 7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is JODMPAZWJAANMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O2S2/c1-2-5-16-10-12-8-4-3-7(11)6-9(8)17(14,15)13-10/h1,3-4,6H,5H2,(H,12,13).
What are the key properties of 7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 270.31 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 82213848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).