3-hydroxy-5-phenyl-2-propan-2-ylsulfanylcyclohex-2-en-1-one

C15H18O2S — CID 118708953

IUPAC3-hydroxy-5-phenyl-2-propan-2-ylsulfanylcyclohex-2-en-1-one
SMILESCC(C)SC1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C15H18O2S/c1-10(2)18-15-13(16)8-12(9-14(15)17)11-6-4-3-5-7-11/h3-7,10,12,16H,8-9H2,1-2H3
InChIKeyVDJWEYXCPNKJIB-UHFFFAOYSA-N
MW262.37 g/mol
LogP4.04
Rot. Bonds3

About 3-hydroxy-5-phenyl-2-propan-2-ylsulfanylcyclohex-2-en-1-one

3-hydroxy-5-phenyl-2-propan-2-ylsulfanylcyclohex-2-en-1-one (PubChem CID 118708953) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is 3-hydroxy-5-phenyl-2-propan-2-ylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-phenyl-2-propan-2-ylsulfanylcyclohex-2-en-1-one
PubChem CID118708953
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name3-hydroxy-5-phenyl-2-propan-2-ylsulfanylcyclohex-2-en-1-one
SMILESCC(C)SC1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C15H18O2S/c1-10(2)18-15-13(16)8-12(9-14(15)17)11-6-4-3-5-7-11/h3-7,10,12,16H,8-9H2,1-2H3
InChIKeyVDJWEYXCPNKJIB-UHFFFAOYSA-N
XLogP4.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-phenyl-2-propan-2-ylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-phenyl-2-propan-2-ylsulfanylcyclohex-2-en-1-one (CID 118708953) is 3-hydroxy-5-phenyl-2-propan-2-ylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-phenyl-2-propan-2-ylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-phenyl-2-propan-2-ylsulfanylcyclohex-2-en-1-one is CC(C)SC1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 3-hydroxy-5-phenyl-2-propan-2-ylsulfanylcyclohex-2-en-1-one?
The InChIKey is VDJWEYXCPNKJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-10(2)18-15-13(16)8-12(9-14(15)17)11-6-4-3-5-7-11/h3-7,10,12,16H,8-9H2,1-2H3.
What are the key properties of 3-hydroxy-5-phenyl-2-propan-2-ylsulfanylcyclohex-2-en-1-one?
3-hydroxy-5-phenyl-2-propan-2-ylsulfanylcyclohex-2-en-1-one has a molecular weight of 262.37 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-phenyl-2-propan-2-ylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 118708953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).