6-cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one

C21H32O2S — CID 14227225

IUPAC6-cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one
SMILESCOC(CC(=O)C(C)(C)C)C(Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C21H32O2S/c1-21(2,3)19(22)15-18(23-4)20(16-11-7-5-8-12-16)24-17-13-9-6-10-14-17/h6,9-10,13-14,16,18,20H,5,7-8,11-12,15H2,1-4H3
InChIKeyXLFUIZHYFANNOU-UHFFFAOYSA-N
MW348.55 g/mol
LogP5.75
Rot. Bonds7

About 6-cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one

6-cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one (PubChem CID 14227225) has the molecular formula C21H32O2S and a molecular weight of 348.55 g/mol. Its IUPAC name is 6-cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one.

Molecular Properties

Compound Name6-cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one
PubChem CID14227225
Molecular FormulaC21H32O2S
Molecular Weight348.55 g/mol
Exact Mass348.21
IUPAC Name6-cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one
SMILESCOC(CC(=O)C(C)(C)C)C(Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C21H32O2S/c1-21(2,3)19(22)15-18(23-4)20(16-11-7-5-8-12-16)24-17-13-9-6-10-14-17/h6,9-10,13-14,16,18,20H,5,7-8,11-12,15H2,1-4H3
InChIKeyXLFUIZHYFANNOU-UHFFFAOYSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.55
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Ethyl-6-(isopropoxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008263
6-(Cyclohexoxymethyl)-4-ethyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008264
6-(Cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008265
5-Methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227219
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
4-Methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one
CID 20806767
6-[4-[2-(4-Fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one
CID 20806769
1-(2-Hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one
CID 10730352
S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
CID 11268149
3-[2-Methyl-1-(phenylsulfanyl)propyl]cyclohexanone
CID 12362701
Methyl 3-[bis(phenylsulfanyl)methyl]octanoate
CID 12608732
2-[Hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one
CID 12693045

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one?
The IUPAC name of 6-cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one (CID 14227225) is 6-cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one.
What is the SMILES notation for 6-cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one?
The canonical SMILES for 6-cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one is COC(CC(=O)C(C)(C)C)C(Sc1ccccc1)C1CCCCC1.
What is the InChIKey of 6-cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one?
The InChIKey is XLFUIZHYFANNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2S/c1-21(2,3)19(22)15-18(23-4)20(16-11-7-5-8-12-16)24-17-13-9-6-10-14-17/h6,9-10,13-14,16,18,20H,5,7-8,11-12,15H2,1-4H3.
What are the key properties of 6-cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one?
6-cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one has a molecular weight of 348.55 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one is sourced from PubChem (CID 14227225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).