(7S)-2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane

C19H26FNO2S — CID 124783024

IUPAC(7S)-2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
SMILESFc1ccccc1CN1CC2(C[C@H](OCC3CCOCC3)CS2)C1
InChIInChI=1S/C19H26FNO2S/c20-18-4-2-1-3-16(18)10-21-13-19(14-21)9-17(12-24-19)23-11-15-5-7-22-8-6-15/h1-4,15,17H,5-14H2/t17-/m0/s1
InChIKeyLJBALSGBSMVZGV-KRWDZBQOSA-N
MW351.49 g/mol
LogP3.33
Rot. Bonds5

About (7S)-2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane

(7S)-2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane (PubChem CID 124783024) has the molecular formula C19H26FNO2S and a molecular weight of 351.49 g/mol. Its IUPAC name is (7S)-2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name(7S)-2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
PubChem CID124783024
Molecular FormulaC19H26FNO2S
Molecular Weight351.49 g/mol
Exact Mass351.17
IUPAC Name(7S)-2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
SMILESFc1ccccc1CN1CC2(C[C@H](OCC3CCOCC3)CS2)C1
InChIInChI=1S/C19H26FNO2S/c20-18-4-2-1-3-16(18)10-21-13-19(14-21)9-17(12-24-19)23-11-15-5-7-22-8-6-15/h1-4,15,17H,5-14H2/t17-/m0/s1
InChIKeyLJBALSGBSMVZGV-KRWDZBQOSA-N
XLogP3.33
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131640262
2-(2-fluorophenyl)-1-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124794031
2-[(4-chlorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131677540
2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131677549
2-(furan-2-ylmethyl)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131677492
(7R)-7-(oxan-4-ylmethoxy)-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane
CID 124788879
2-[(3-chlorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131677612
2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155859653
(3-fluorophenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131677662
2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124792912
2-cyclopentyl-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131677496
1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155863041

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?
The IUPAC name of (7S)-2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane (CID 124783024) is (7S)-2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane.
What is the SMILES notation for (7S)-2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?
The canonical SMILES for (7S)-2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane is Fc1ccccc1CN1CC2(C[C@H](OCC3CCOCC3)CS2)C1.
What is the InChIKey of (7S)-2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?
The InChIKey is LJBALSGBSMVZGV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26FNO2S/c20-18-4-2-1-3-16(18)10-21-13-19(14-21)9-17(12-24-19)23-11-15-5-7-22-8-6-15/h1-4,15,17H,5-14H2/t17-/m0/s1.
What are the key properties of (7S)-2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?
(7S)-2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane has a molecular weight of 351.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane is sourced from PubChem (CID 124783024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).