3-butyl-7-fluoro-5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol

C15H21FO3S — CID 134187132

IUPAC3-butyl-7-fluoro-5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol
SMILESCCCCC1CS(=O)(=O)c2ccc(F)cc2C(C)C1O
InChIInChI=1S/C15H21FO3S/c1-3-4-5-11-9-20(18,19)14-7-6-12(16)8-13(14)10(2)15(11)17/h6-8,10-11,15,17H,3-5,9H2,1-2H3
InChIKeyZIKSTJUBKYKPEQ-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.88
Rot. Bonds3

About 3-butyl-7-fluoro-5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol

3-butyl-7-fluoro-5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol (PubChem CID 134187132) has the molecular formula C15H21FO3S and a molecular weight of 300.39 g/mol. Its IUPAC name is 3-butyl-7-fluoro-5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name3-butyl-7-fluoro-5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol
PubChem CID134187132
Molecular FormulaC15H21FO3S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name3-butyl-7-fluoro-5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol
SMILESCCCCC1CS(=O)(=O)c2ccc(F)cc2C(C)C1O
InChIInChI=1S/C15H21FO3S/c1-3-4-5-11-9-20(18,19)14-7-6-12(16)8-13(14)10(2)15(11)17/h6-8,10-11,15,17H,3-5,9H2,1-2H3
InChIKeyZIKSTJUBKYKPEQ-UHFFFAOYSA-N
XLogP2.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-butyl-7-fluoro-5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11495810
(4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11539289
(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11595883
(3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11668567
(4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11697828
(4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11712315
(3S,4S,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11538009
(3S,4S,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11639352
(3S,4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11717697
Benzo(b)thiophene-3-methanol, 2,3-dihydro-, 1,1-dioxide
CID 119056929
(5S)-5-Hydroxy-2,3,4,5-tetrahydro-1lambda6-benzothiepine-1,1-dione
CID 40559816
(1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol
CID 135060806

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-fluoro-5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol?
The IUPAC name of 3-butyl-7-fluoro-5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol (CID 134187132) is 3-butyl-7-fluoro-5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol.
What is the SMILES notation for 3-butyl-7-fluoro-5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol?
The canonical SMILES for 3-butyl-7-fluoro-5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol is CCCCC1CS(=O)(=O)c2ccc(F)cc2C(C)C1O.
What is the InChIKey of 3-butyl-7-fluoro-5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol?
The InChIKey is ZIKSTJUBKYKPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO3S/c1-3-4-5-11-9-20(18,19)14-7-6-12(16)8-13(14)10(2)15(11)17/h6-8,10-11,15,17H,3-5,9H2,1-2H3.
What are the key properties of 3-butyl-7-fluoro-5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol?
3-butyl-7-fluoro-5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol has a molecular weight of 300.39 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-fluoro-5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 134187132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).