2-benzylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

C19H18O2S — CID 118708958

IUPAC2-benzylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1SCc1ccccc1
InChIInChI=1S/C19H18O2S/c20-17-11-16(15-9-5-2-6-10-15)12-18(21)19(17)22-13-14-7-3-1-4-8-14/h1-10,16,20H,11-13H2
InChIKeyOVACUAFASUXHKW-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.84
Rot. Bonds4

About 2-benzylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-benzylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 118708958) has the molecular formula C19H18O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID118708958
Molecular FormulaC19H18O2S
Molecular Weight310.42 g/mol
Exact Mass310.10
IUPAC Name2-benzylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1SCc1ccccc1
InChIInChI=1S/C19H18O2S/c20-17-11-16(15-9-5-2-6-10-15)12-18(21)19(17)22-13-14-7-3-1-4-8-14/h1-10,16,20H,11-13H2
InChIKeyOVACUAFASUXHKW-UHFFFAOYSA-N
XLogP4.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6,8-Bis((phenylmethyl)thio)octanoic acid
CID 24770514
3-Hydroxy-5-phenylcyclohex-2-en-1-one
CID 3258759
(R)-2-Acetylsulfanyl-3-biphenyl-4-yl-propionic acid
CID 9948275
5-[(3-Benzoylphenyl)methyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one
CID 135494162
2-Ethylthio-2,2-diphenylacetic acid
CID 736040
mtFabH inhibitor, 20
CID 136054537
mtFabH inhibitor, 18
CID 136054538
mtFabH inhibitor, 17
CID 136054555
mtFabH inhibitor, 30
CID 136193057
mtFabH inhibitor, 34
CID 136193061
3-Benzyl-5-hexadecyl-4-hydroxy-5-methyl-thiophen-2-one
CID 135425240
(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[6-(4-phenylphenyl)hexanoyl]thiophen-2-one
CID 155526529

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-benzylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 118708958) is 2-benzylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-benzylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-benzylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is OVACUAFASUXHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2S/c20-17-11-16(15-9-5-2-6-10-15)12-18(21)19(17)22-13-14-7-3-1-4-8-14/h1-10,16,20H,11-13H2.
What are the key properties of 2-benzylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-benzylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 310.42 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).