4-but-3-enyl-9-fluoro-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C15H18FNO3S — CID 51359638

IUPAC4-but-3-enyl-9-fluoro-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC=CCCC1CN(CC=C)S(=O)(=O)c2c(F)cccc2O1
InChIInChI=1S/C15H18FNO3S/c1-3-5-7-12-11-17(10-4-2)21(18,19)15-13(16)8-6-9-14(15)20-12/h3-4,6,8-9,12H,1-2,5,7,10-11H2
InChIKeyKTGXVVXVQWESHQ-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.73
Rot. Bonds5

About 4-but-3-enyl-9-fluoro-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

4-but-3-enyl-9-fluoro-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 51359638) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-but-3-enyl-9-fluoro-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-but-3-enyl-9-fluoro-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID51359638
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name4-but-3-enyl-9-fluoro-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC=CCCC1CN(CC=C)S(=O)(=O)c2c(F)cccc2O1
InChIInChI=1S/C15H18FNO3S/c1-3-5-7-12-11-17(10-4-2)21(18,19)15-13(16)8-6-9-14(15)20-12/h3-4,6,8-9,12H,1-2,5,7,10-11H2
InChIKeyKTGXVVXVQWESHQ-UHFFFAOYSA-N
XLogP2.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-9-fluoro-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 4-but-3-enyl-9-fluoro-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 51359638) is 4-but-3-enyl-9-fluoro-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 4-but-3-enyl-9-fluoro-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 4-but-3-enyl-9-fluoro-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is C=CCCC1CN(CC=C)S(=O)(=O)c2c(F)cccc2O1.
What is the InChIKey of 4-but-3-enyl-9-fluoro-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is KTGXVVXVQWESHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c1-3-5-7-12-11-17(10-4-2)21(18,19)15-13(16)8-6-9-14(15)20-12/h3-4,6,8-9,12H,1-2,5,7,10-11H2.
What are the key properties of 4-but-3-enyl-9-fluoro-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
4-but-3-enyl-9-fluoro-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 311.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-9-fluoro-2-prop-2-enyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 51359638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).