2-[(2-chlorophenyl)methylsulfanyl]-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone

C17H22ClNO2S — CID 56875840

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESO=C(CSCc1ccccc1Cl)N1CCC2(CCCO2)CC1
InChIInChI=1S/C17H22ClNO2S/c18-15-5-2-1-4-14(15)12-22-13-16(20)19-9-7-17(8-10-19)6-3-11-21-17/h1-2,4-5H,3,6-13H2
InChIKeyUTQDZMGZKWIDLR-UHFFFAOYSA-N
MW339.89 g/mol
LogP3.74
Rot. Bonds4

About 2-[(2-chlorophenyl)methylsulfanyl]-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone

2-[(2-chlorophenyl)methylsulfanyl]-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone (PubChem CID 56875840) has the molecular formula C17H22ClNO2S and a molecular weight of 339.89 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
PubChem CID56875840
Molecular FormulaC17H22ClNO2S
Molecular Weight339.89 g/mol
Exact Mass339.11
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESO=C(CSCc1ccccc1Cl)N1CCC2(CCCO2)CC1
InChIInChI=1S/C17H22ClNO2S/c18-15-5-2-1-4-14(15)12-22-13-16(20)19-9-7-17(8-10-19)6-3-11-21-17/h1-2,4-5H,3,6-13H2
InChIKeyUTQDZMGZKWIDLR-UHFFFAOYSA-N
XLogP3.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluorophenyl)-1-(1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 110203853
8-[2-(2-chlorophenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-6-one
CID 132649011
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 838643
2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
2-[(2-chlorophenyl)methylsulfanyl]-1-cyclopentylethanone
CID 103289117
3-(2-chlorophenyl)-1-[(3R)-3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]propan-1-one
CID 97476919
N-[(2-chlorophenyl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 3851823
2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 17309826
2-fluoro-4-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]benzoic acid
CID 166284704
2-(3-fluorophenyl)-1-(1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 110203850
(2-chlorophenyl)methyl piperidine-1-carbodithioate
CID 12003838
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 56872743

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone (CID 56875840) is 2-[(2-chlorophenyl)methylsulfanyl]-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone is O=C(CSCc1ccccc1Cl)N1CCC2(CCCO2)CC1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is UTQDZMGZKWIDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2S/c18-15-5-2-1-4-14(15)12-22-13-16(20)19-9-7-17(8-10-19)6-3-11-21-17/h1-2,4-5H,3,6-13H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone?
2-[(2-chlorophenyl)methylsulfanyl]-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 339.89 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 56875840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).