(3S)-9-fluoro-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C12H16FNO3S — CID 46902221

IUPAC(3S)-9-fluoro-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCC(C)C[C@H]1COc2cccc(F)c2S(=O)(=O)N1
InChIInChI=1S/C12H16FNO3S/c1-8(2)6-9-7-17-11-5-3-4-10(13)12(11)18(15,16)14-9/h3-5,8-9,14H,6-7H2,1-2H3/t9-/m0/s1
InChIKeyBQGQOMQEHCCANQ-VIFPVBQESA-N
MW273.33 g/mol
LogP1.91
Rot. Bonds2

About (3S)-9-fluoro-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(3S)-9-fluoro-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 46902221) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is (3S)-9-fluoro-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-9-fluoro-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID46902221
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name(3S)-9-fluoro-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCC(C)C[C@H]1COc2cccc(F)c2S(=O)(=O)N1
InChIInChI=1S/C12H16FNO3S/c1-8(2)6-9-7-17-11-5-3-4-10(13)12(11)18(15,16)14-9/h3-5,8-9,14H,6-7H2,1-2H3/t9-/m0/s1
InChIKeyBQGQOMQEHCCANQ-VIFPVBQESA-N
XLogP1.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-9-fluoro-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (3S)-9-fluoro-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 46902221) is (3S)-9-fluoro-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (3S)-9-fluoro-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (3S)-9-fluoro-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CC(C)C[C@H]1COc2cccc(F)c2S(=O)(=O)N1.
What is the InChIKey of (3S)-9-fluoro-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is BQGQOMQEHCCANQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-8(2)6-9-7-17-11-5-3-4-10(13)12(11)18(15,16)14-9/h3-5,8-9,14H,6-7H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-9-fluoro-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(3S)-9-fluoro-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 273.33 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-fluoro-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 46902221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).