2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone

C17H23NO3S — CID 86924832

IUPAC2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESCc1ccc(SCC(=O)N2CCC3(CC2)OCCO3)cc1C
InChIInChI=1S/C17H23NO3S/c1-13-3-4-15(11-14(13)2)22-12-16(19)18-7-5-17(6-8-18)20-9-10-21-17/h3-4,11H,5-10,12H2,1-2H3
InChIKeyKHNPIVOXQUUIMQ-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.76
Rot. Bonds3

About 2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone

2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (PubChem CID 86924832) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
PubChem CID86924832
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESCc1ccc(SCC(=O)N2CCC3(CC2)OCCO3)cc1C
InChIInChI=1S/C17H23NO3S/c1-13-3-4-15(11-14(13)2)22-12-16(19)18-7-5-17(6-8-18)20-9-10-21-17/h3-4,11H,5-10,12H2,1-2H3
InChIKeyKHNPIVOXQUUIMQ-UHFFFAOYSA-N
XLogP2.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethylphenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 112977915
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2,4,5-trimethylphenyl)ethanone
CID 110769614
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250959
ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 51072373
N-(3,4-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetamide
CID 44902691
2-(4-chloro-2-methylphenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 17173653
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110770175
N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 8787509
2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide
CID 8787586
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2-methoxy-4,6-dimethylphenyl)ethanone
CID 110771686
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 112994213
2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 55922157

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (CID 86924832) is 2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is Cc1ccc(SCC(=O)N2CCC3(CC2)OCCO3)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is KHNPIVOXQUUIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-13-3-4-15(11-14(13)2)22-12-16(19)18-7-5-17(6-8-18)20-9-10-21-17/h3-4,11H,5-10,12H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 321.44 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 86924832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).