6-cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one

C20H30O2S — CID 134874957

IUPAC6-cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one
SMILESCCC(=O)C(C)C(OC)C(Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C20H30O2S/c1-4-18(21)15(2)19(22-3)20(16-11-7-5-8-12-16)23-17-13-9-6-10-14-17/h6,9-10,13-16,19-20H,4-5,7-8,11-12H2,1-3H3
InChIKeyMKFVUSXJOXKMJJ-UHFFFAOYSA-N
MW334.52 g/mol
LogP5.36
Rot. Bonds8

About 6-cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one

6-cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one (PubChem CID 134874957) has the molecular formula C20H30O2S and a molecular weight of 334.52 g/mol. Its IUPAC name is 6-cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one.

Molecular Properties

Compound Name6-cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one
PubChem CID134874957
Molecular FormulaC20H30O2S
Molecular Weight334.52 g/mol
Exact Mass334.20
IUPAC Name6-cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one
SMILESCCC(=O)C(C)C(OC)C(Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C20H30O2S/c1-4-18(21)15(2)19(22-3)20(16-11-7-5-8-12-16)23-17-13-9-6-10-14-17/h6,9-10,13-16,19-20H,4-5,7-8,11-12H2,1-3H3
InChIKeyMKFVUSXJOXKMJJ-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.52
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one with MolForge

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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 6-cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one?
The IUPAC name of 6-cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one (CID 134874957) is 6-cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one.
What is the SMILES notation for 6-cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one?
The canonical SMILES for 6-cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one is CCC(=O)C(C)C(OC)C(Sc1ccccc1)C1CCCCC1.
What is the InChIKey of 6-cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one?
The InChIKey is MKFVUSXJOXKMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2S/c1-4-18(21)15(2)19(22-3)20(16-11-7-5-8-12-16)23-17-13-9-6-10-14-17/h6,9-10,13-16,19-20H,4-5,7-8,11-12H2,1-3H3.
What are the key properties of 6-cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one?
6-cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one has a molecular weight of 334.52 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one is sourced from PubChem (CID 134874957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).