(1R)-1-fluoro-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide

C8H11FO2S — CID 101170296

IUPAC(1R)-1-fluoro-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide
SMILESO=S1CC2=C(CCCC2)[C@@H](F)O1
InChIInChI=1S/C8H11FO2S/c9-8-7-4-2-1-3-6(7)5-12(10)11-8/h8H,1-5H2/t8-,12?/m0/s1
InChIKeyJNIOTLXIESMQLB-KBPLZSHQSA-N
MW190.24 g/mol
LogP1.85
Rot. Bonds

About (1R)-1-fluoro-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide

(1R)-1-fluoro-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide (PubChem CID 101170296) has the molecular formula C8H11FO2S and a molecular weight of 190.24 g/mol. Its IUPAC name is (1R)-1-fluoro-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide.

Molecular Properties

Compound Name(1R)-1-fluoro-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide
PubChem CID101170296
Molecular FormulaC8H11FO2S
Molecular Weight190.24 g/mol
Exact Mass190.05
IUPAC Name(1R)-1-fluoro-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide
SMILESO=S1CC2=C(CCCC2)[C@@H](F)O1
InChIInChI=1S/C8H11FO2S/c9-8-7-4-2-1-3-6(7)5-12(10)11-8/h8H,1-5H2/t8-,12?/m0/s1
InChIKeyJNIOTLXIESMQLB-KBPLZSHQSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-methyl-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide
CID 101181077
1,4,5,6,7,8,9,10-octahydrocycloocta[d]oxathiine 3-oxide
CID 101180943
heptacyclo[16.6.0.02,9.03,8.010,17.011,16.019,24]tetracosa-3(8),11(16),19(24)-triene
CID 101440290
(1Z)-bicyclo[10.8.0]icos-1(12)-ene
CID 5377998
2-fluorocycloheptane-1,3-dione
CID 11744754
(14S)-14-methylbicyclo[9.4.0]pentadec-1(11)-en-12-one
CID 11160668
2-methyl-2,3,5,6,7,8,9,10,11,12-decahydro-1H-benzo[10]annulen-4-one
CID 59550294
7,8-dimethylbicyclo[4.2.0]oct-1(6)-ene
CID 71341111
2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthrene
CID 89177060
1,4,5,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 163300838
1-cyclopentylidene-2-hydroperoxycyclopentane
CID 14592797
1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-one
CID 11031398

Frequently Asked Questions

What is the IUPAC name of (1R)-1-fluoro-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide?
The IUPAC name of (1R)-1-fluoro-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide (CID 101170296) is (1R)-1-fluoro-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide.
What is the SMILES notation for (1R)-1-fluoro-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide?
The canonical SMILES for (1R)-1-fluoro-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide is O=S1CC2=C(CCCC2)[C@@H](F)O1.
What is the InChIKey of (1R)-1-fluoro-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide?
The InChIKey is JNIOTLXIESMQLB-KBPLZSHQSA-N. The full InChI is InChI=1S/C8H11FO2S/c9-8-7-4-2-1-3-6(7)5-12(10)11-8/h8H,1-5H2/t8-,12?/m0/s1.
What are the key properties of (1R)-1-fluoro-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide?
(1R)-1-fluoro-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide has a molecular weight of 190.24 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-fluoro-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide is sourced from PubChem (CID 101170296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).