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

C18H26O2S — CID 134874870

IUPAC5-cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one
SMILESCOC(CC(C)=O)C(Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C18H26O2S/c1-14(19)13-17(20-2)18(15-9-5-3-6-10-15)21-16-11-7-4-8-12-16/h4,7-8,11-12,15,17-18H,3,5-6,9-10,13H2,1-2H3
InChIKeyBACDOEHIEDQJMO-UHFFFAOYSA-N
MW306.47 g/mol
LogP4.72
Rot. Bonds7

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

5-cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one (PubChem CID 134874870) has the molecular formula C18H26O2S and a molecular weight of 306.47 g/mol. Its IUPAC name is 5-cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one.

Molecular Properties

Compound Name5-cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one
PubChem CID134874870
Molecular FormulaC18H26O2S
Molecular Weight306.47 g/mol
Exact Mass306.17
IUPAC Name5-cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one
SMILESCOC(CC(C)=O)C(Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C18H26O2S/c1-14(19)13-17(20-2)18(15-9-5-3-6-10-15)21-16-11-7-4-8-12-16/h4,7-8,11-12,15,17-18H,3,5-6,9-10,13H2,1-2H3
InChIKeyBACDOEHIEDQJMO-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one?
The IUPAC name of 5-cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one (CID 134874870) is 5-cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one.
What is the SMILES notation for 5-cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one?
The canonical SMILES for 5-cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one is COC(CC(C)=O)C(Sc1ccccc1)C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one?
The InChIKey is BACDOEHIEDQJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2S/c1-14(19)13-17(20-2)18(15-9-5-3-6-10-15)21-16-11-7-4-8-12-16/h4,7-8,11-12,15,17-18H,3,5-6,9-10,13H2,1-2H3.
What are the key properties of 5-cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one?
5-cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one has a molecular weight of 306.47 g/mol, XLogP of 4.72, 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-5-phenylsulfanylpentan-2-one is sourced from PubChem (CID 134874870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).