(6S)-5-[(2-fluorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide

C15H22FNO3S — CID 24747421

IUPAC(6S)-5-[(2-fluorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
SMILESCC(C)C[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F
InChIInChI=1S/C15H22FNO3S/c1-12(2)9-14-11-20-7-8-21(18,19)17(14)10-13-5-3-4-6-15(13)16/h3-6,12,14H,7-11H2,1-2H3/t14-/m0/s1
InChIKeyIQFVEUXRJYKISG-AWEZNQCLSA-N
MW315.41 g/mol
LogP2.40
Rot. Bonds4

About (6S)-5-[(2-fluorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide

(6S)-5-[(2-fluorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24747421) has the molecular formula C15H22FNO3S and a molecular weight of 315.41 g/mol. Its IUPAC name is (6S)-5-[(2-fluorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-5-[(2-fluorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24747421
Molecular FormulaC15H22FNO3S
Molecular Weight315.41 g/mol
Exact Mass315.13
IUPAC Name(6S)-5-[(2-fluorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
SMILESCC(C)C[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F
InChIInChI=1S/C15H22FNO3S/c1-12(2)9-14-11-20-7-8-21(18,19)17(14)10-13-5-3-4-6-15(13)16/h3-6,12,14H,7-11H2,1-2H3/t14-/m0/s1
InChIKeyIQFVEUXRJYKISG-AWEZNQCLSA-N
XLogP2.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(2-fluorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-5-[(2-fluorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide (CID 24747421) is (6S)-5-[(2-fluorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-5-[(2-fluorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-5-[(2-fluorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide is CC(C)C[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F.
What is the InChIKey of (6S)-5-[(2-fluorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is IQFVEUXRJYKISG-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22FNO3S/c1-12(2)9-14-11-20-7-8-21(18,19)17(14)10-13-5-3-4-6-15(13)16/h3-6,12,14H,7-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (6S)-5-[(2-fluorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-5-[(2-fluorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 315.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(2-fluorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24747421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).