4-(butoxymethyl)-9-fluoro-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C16H20FNO4S — CID 51359626

IUPAC4-(butoxymethyl)-9-fluoro-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC#CCN1CC(COCCCC)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C16H20FNO4S/c1-3-5-10-21-12-13-11-18(9-4-2)23(19,20)16-14(17)7-6-8-15(16)22-13/h2,6-8,13H,3,5,9-12H2,1H3
InChIKeyDNNYIMBJLOXRDM-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.03
Rot. Bonds6

About 4-(butoxymethyl)-9-fluoro-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

4-(butoxymethyl)-9-fluoro-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 51359626) has the molecular formula C16H20FNO4S and a molecular weight of 341.40 g/mol. Its IUPAC name is 4-(butoxymethyl)-9-fluoro-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-(butoxymethyl)-9-fluoro-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID51359626
Molecular FormulaC16H20FNO4S
Molecular Weight341.40 g/mol
Exact Mass341.11
IUPAC Name4-(butoxymethyl)-9-fluoro-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC#CCN1CC(COCCCC)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C16H20FNO4S/c1-3-5-10-21-12-13-11-18(9-4-2)23(19,20)16-14(17)7-6-8-15(16)22-13/h2,6-8,13H,3,5,9-12H2,1H3
InChIKeyDNNYIMBJLOXRDM-UHFFFAOYSA-N
XLogP2.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(butoxymethyl)-9-fluoro-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 4-(butoxymethyl)-9-fluoro-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 51359626) is 4-(butoxymethyl)-9-fluoro-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 4-(butoxymethyl)-9-fluoro-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 4-(butoxymethyl)-9-fluoro-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is C#CCN1CC(COCCCC)Oc2cccc(F)c2S1(=O)=O.
What is the InChIKey of 4-(butoxymethyl)-9-fluoro-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is DNNYIMBJLOXRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4S/c1-3-5-10-21-12-13-11-18(9-4-2)23(19,20)16-14(17)7-6-8-15(16)22-13/h2,6-8,13H,3,5,9-12H2,1H3.
What are the key properties of 4-(butoxymethyl)-9-fluoro-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
4-(butoxymethyl)-9-fluoro-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 341.40 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butoxymethyl)-9-fluoro-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 51359626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).