2-cyclohexylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone

C17H28O2S2 — CID 79909160

IUPAC2-cyclohexylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
SMILESO=C(CSC1CCCCC1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H28O2S2/c18-16(13-21-15-4-2-1-3-5-15)14-6-9-19-17(12-14)7-10-20-11-8-17/h14-15H,1-13H2
InChIKeyPHMLTXIMIZIYRN-UHFFFAOYSA-N
MW328.54 g/mol
LogP4.31
Rot. Bonds4

About 2-cyclohexylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone

2-cyclohexylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone (PubChem CID 79909160) has the molecular formula C17H28O2S2 and a molecular weight of 328.54 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
PubChem CID79909160
Molecular FormulaC17H28O2S2
Molecular Weight328.54 g/mol
Exact Mass328.15
IUPAC Name2-cyclohexylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
SMILESO=C(CSC1CCCCC1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H28O2S2/c18-16(13-21-15-4-2-1-3-5-15)14-6-9-19-17(12-14)7-10-20-11-8-17/h14-15H,1-13H2
InChIKeyPHMLTXIMIZIYRN-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
CID 115788317
cyclooctyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 80609661
cyclohexyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79913237
3-cyclohexyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 115788253
2-methylsulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
CID 79921956
1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone
CID 80622871
4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 79913472
oxan-3-yl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79921446
2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
CID 116588928
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone
CID 79922148
4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116571732
2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 79913238

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone?
The IUPAC name of 2-cyclohexylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone (CID 79909160) is 2-cyclohexylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone.
What is the SMILES notation for 2-cyclohexylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone?
The canonical SMILES for 2-cyclohexylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone is O=C(CSC1CCCCC1)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 2-cyclohexylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone?
The InChIKey is PHMLTXIMIZIYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S2/c18-16(13-21-15-4-2-1-3-5-15)14-6-9-19-17(12-14)7-10-20-11-8-17/h14-15H,1-13H2.
What are the key properties of 2-cyclohexylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone?
2-cyclohexylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone has a molecular weight of 328.54 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone is sourced from PubChem (CID 79909160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).