6-[(2Z)-2-(fluoromethylidene)butoxy]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide

C13H16FNO3S — CID 160949553

IUPAC6-[(2Z)-2-(fluoromethylidene)butoxy]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
SMILESCC/C(=C/F)COc1ccc2c(c1)CCNS2(=O)=O
InChIInChI=1S/C13H16FNO3S/c1-2-10(8-14)9-18-12-3-4-13-11(7-12)5-6-15-19(13,16)17/h3-4,7-8,15H,2,5-6,9H2,1H3/b10-8-
InChIKeyQQIJPCDROPOEIV-NTMALXAHSA-N
MW285.34 g/mol
LogP2.16
Rot. Bonds4

About 6-[(2Z)-2-(fluoromethylidene)butoxy]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide

6-[(2Z)-2-(fluoromethylidene)butoxy]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide (PubChem CID 160949553) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 6-[(2Z)-2-(fluoromethylidene)butoxy]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name6-[(2Z)-2-(fluoromethylidene)butoxy]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
PubChem CID160949553
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name6-[(2Z)-2-(fluoromethylidene)butoxy]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
SMILESCC/C(=C/F)COc1ccc2c(c1)CCNS2(=O)=O
InChIInChI=1S/C13H16FNO3S/c1-2-10(8-14)9-18-12-3-4-13-11(7-12)5-6-15-19(13,16)17/h3-4,7-8,15H,2,5-6,9H2,1H3/b10-8-
InChIKeyQQIJPCDROPOEIV-NTMALXAHSA-N
XLogP2.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2Z)-2-(fluoromethylidene)butoxy]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
The IUPAC name of 6-[(2Z)-2-(fluoromethylidene)butoxy]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide (CID 160949553) is 6-[(2Z)-2-(fluoromethylidene)butoxy]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide.
What is the SMILES notation for 6-[(2Z)-2-(fluoromethylidene)butoxy]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
The canonical SMILES for 6-[(2Z)-2-(fluoromethylidene)butoxy]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide is CC/C(=C/F)COc1ccc2c(c1)CCNS2(=O)=O.
What is the InChIKey of 6-[(2Z)-2-(fluoromethylidene)butoxy]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
The InChIKey is QQIJPCDROPOEIV-NTMALXAHSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-2-10(8-14)9-18-12-3-4-13-11(7-12)5-6-15-19(13,16)17/h3-4,7-8,15H,2,5-6,9H2,1H3/b10-8-.
What are the key properties of 6-[(2Z)-2-(fluoromethylidene)butoxy]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
6-[(2Z)-2-(fluoromethylidene)butoxy]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide has a molecular weight of 285.34 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2Z)-2-(fluoromethylidene)butoxy]-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide is sourced from PubChem (CID 160949553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).