(2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methanol

C13H18FNO4S — CID 45479920

IUPAC(2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methanol
SMILESCCCCN1CC(CO)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C13H18FNO4S/c1-2-3-7-15-8-10(9-16)19-12-6-4-5-11(14)13(12)20(15,17)18/h4-6,10,16H,2-3,7-9H2,1H3
InChIKeyUPXVGQPDGOIDHT-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.37
Rot. Bonds4

About (2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methanol

(2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methanol (PubChem CID 45479920) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is (2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methanol.

Molecular Properties

Compound Name(2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methanol
PubChem CID45479920
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name(2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methanol
SMILESCCCCN1CC(CO)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C13H18FNO4S/c1-2-3-7-15-8-10(9-16)19-12-6-4-5-11(14)13(12)20(15,17)18/h4-6,10,16H,2-3,7-9H2,1H3
InChIKeyUPXVGQPDGOIDHT-UHFFFAOYSA-N
XLogP1.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methanol?
The IUPAC name of (2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methanol (CID 45479920) is (2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methanol.
What is the SMILES notation for (2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methanol?
The canonical SMILES for (2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methanol is CCCCN1CC(CO)Oc2cccc(F)c2S1(=O)=O.
What is the InChIKey of (2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methanol?
The InChIKey is UPXVGQPDGOIDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-2-3-7-15-8-10(9-16)19-12-6-4-5-11(14)13(12)20(15,17)18/h4-6,10,16H,2-3,7-9H2,1H3.
What are the key properties of (2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methanol?
(2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methanol has a molecular weight of 303.35 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methanol is sourced from PubChem (CID 45479920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).