2-[(3-chlorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane

C19H26ClNO2S — CID 131677612

IUPAC2-[(3-chlorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
SMILESClc1cccc(CN2CC3(CC(OCC4CCOCC4)CS3)C2)c1
InChIInChI=1S/C19H26ClNO2S/c20-17-3-1-2-16(8-17)10-21-13-19(14-21)9-18(12-24-19)23-11-15-4-6-22-7-5-15/h1-3,8,15,18H,4-7,9-14H2
InChIKeyVDHIIPZQDFVJPP-UHFFFAOYSA-N
MW367.94 g/mol
LogP3.84
Rot. Bonds5

About 2-[(3-chlorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane

2-[(3-chlorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane (PubChem CID 131677612) has the molecular formula C19H26ClNO2S and a molecular weight of 367.94 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
PubChem CID131677612
Molecular FormulaC19H26ClNO2S
Molecular Weight367.94 g/mol
Exact Mass367.14
IUPAC Name2-[(3-chlorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
SMILESClc1cccc(CN2CC3(CC(OCC4CCOCC4)CS3)C2)c1
InChIInChI=1S/C19H26ClNO2S/c20-17-3-1-2-16(8-17)10-21-13-19(14-21)9-18(12-24-19)23-11-15-4-6-22-7-5-15/h1-3,8,15,18H,4-7,9-14H2
InChIKeyVDHIIPZQDFVJPP-UHFFFAOYSA-N
XLogP3.84
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.94
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155859653
2-(furan-2-ylmethyl)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131677492
2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131640262
(7S)-2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 124783024
2-cyclopentyl-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131677496
(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
(3,5-dimethylphenyl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 124796560
7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane
CID 131663709
[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone
CID 131662707

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane (CID 131677612) is 2-[(3-chlorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane is Clc1cccc(CN2CC3(CC(OCC4CCOCC4)CS3)C2)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?
The InChIKey is VDHIIPZQDFVJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO2S/c20-17-3-1-2-16(8-17)10-21-13-19(14-21)9-18(12-24-19)23-11-15-4-6-22-7-5-15/h1-3,8,15,18H,4-7,9-14H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?
2-[(3-chlorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane has a molecular weight of 367.94 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane is sourced from PubChem (CID 131677612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).