5-cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one

C19H28O2S — CID 134874913

IUPAC5-cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one
SMILESCOC(C(C)C(C)=O)C(Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C19H28O2S/c1-14(15(2)20)18(21-3)19(16-10-6-4-7-11-16)22-17-12-8-5-9-13-17/h5,8-9,12-14,16,18-19H,4,6-7,10-11H2,1-3H3
InChIKeyWBKHUSDYHYXFQG-UHFFFAOYSA-N
MW320.50 g/mol
LogP4.97
Rot. Bonds7

About 5-cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one

5-cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one (PubChem CID 134874913) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is 5-cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one.

Molecular Properties

Compound Name5-cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one
PubChem CID134874913
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name5-cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one
SMILESCOC(C(C)C(C)=O)C(Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C19H28O2S/c1-14(15(2)20)18(21-3)19(16-10-6-4-7-11-16)22-17-12-8-5-9-13-17/h5,8-9,12-14,16,18-19H,4,6-7,10-11H2,1-3H3
InChIKeyWBKHUSDYHYXFQG-UHFFFAOYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tetramic acid, 76
CID 91899484
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
6-(Methoxymethyl)-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008247
4-Methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione
CID 3008248
6-(Butoxymethyl)-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008249
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
4-Ethyl-6-(phenethyloxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008266
6-(Ethoxymethyl)-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008284
6-(Ethoxymethyl)-4-ethyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008286
6-(Ethoxymethyl)-4-isopropyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008289

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one?
The IUPAC name of 5-cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one (CID 134874913) is 5-cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one.
What is the SMILES notation for 5-cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one?
The canonical SMILES for 5-cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one is COC(C(C)C(C)=O)C(Sc1ccccc1)C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one?
The InChIKey is WBKHUSDYHYXFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2S/c1-14(15(2)20)18(21-3)19(16-10-6-4-7-11-16)22-17-12-8-5-9-13-17/h5,8-9,12-14,16,18-19H,4,6-7,10-11H2,1-3H3.
What are the key properties of 5-cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one?
5-cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one has a molecular weight of 320.50 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one is sourced from PubChem (CID 134874913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).