3-hydroxy-2-(2-methylbutylsulfanyl)-5-phenylcyclohex-2-en-1-one

C17H22O2S — CID 118708954

IUPAC3-hydroxy-2-(2-methylbutylsulfanyl)-5-phenylcyclohex-2-en-1-one
SMILESCCC(C)CSC1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C17H22O2S/c1-3-12(2)11-20-17-15(18)9-14(10-16(17)19)13-7-5-4-6-8-13/h4-8,12,14,18H,3,9-11H2,1-2H3
InChIKeyIJQCNDCYVWXJEL-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.68
Rot. Bonds5

About 3-hydroxy-2-(2-methylbutylsulfanyl)-5-phenylcyclohex-2-en-1-one

3-hydroxy-2-(2-methylbutylsulfanyl)-5-phenylcyclohex-2-en-1-one (PubChem CID 118708954) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-hydroxy-2-(2-methylbutylsulfanyl)-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(2-methylbutylsulfanyl)-5-phenylcyclohex-2-en-1-one
PubChem CID118708954
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name3-hydroxy-2-(2-methylbutylsulfanyl)-5-phenylcyclohex-2-en-1-one
SMILESCCC(C)CSC1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C17H22O2S/c1-3-12(2)11-20-17-15(18)9-14(10-16(17)19)13-7-5-4-6-8-13/h4-8,12,14,18H,3,9-11H2,1-2H3
InChIKeyIJQCNDCYVWXJEL-UHFFFAOYSA-N
XLogP4.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-methylbutylsulfanyl)-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(2-methylbutylsulfanyl)-5-phenylcyclohex-2-en-1-one (CID 118708954) is 3-hydroxy-2-(2-methylbutylsulfanyl)-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(2-methylbutylsulfanyl)-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(2-methylbutylsulfanyl)-5-phenylcyclohex-2-en-1-one is CCC(C)CSC1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 3-hydroxy-2-(2-methylbutylsulfanyl)-5-phenylcyclohex-2-en-1-one?
The InChIKey is IJQCNDCYVWXJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-3-12(2)11-20-17-15(18)9-14(10-16(17)19)13-7-5-4-6-8-13/h4-8,12,14,18H,3,9-11H2,1-2H3.
What are the key properties of 3-hydroxy-2-(2-methylbutylsulfanyl)-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-(2-methylbutylsulfanyl)-5-phenylcyclohex-2-en-1-one has a molecular weight of 290.43 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-methylbutylsulfanyl)-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).