3-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-phenylcyclohex-2-en-1-one

C19H18O3S — CID 118708878

IUPAC3-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1CO
InChIInChI=1S/C19H18O3S/c20-12-14-8-4-5-9-18(14)23-19-16(21)10-15(11-17(19)22)13-6-2-1-3-7-13/h1-9,15,20-21H,10-12H2
InChIKeyLVCMJFAOKLPVJD-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.19
Rot. Bonds4

About 3-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-phenylcyclohex-2-en-1-one

3-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-phenylcyclohex-2-en-1-one (PubChem CID 118708878) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-phenylcyclohex-2-en-1-one
PubChem CID118708878
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Name3-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1CO
InChIInChI=1S/C19H18O3S/c20-12-14-8-4-5-9-18(14)23-19-16(21)10-15(11-17(19)22)13-6-2-1-3-7-13/h1-9,15,20-21H,10-12H2
InChIKeyLVCMJFAOKLPVJD-UHFFFAOYSA-N
XLogP4.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-hydroxy-5-(2-isopropylphenyl)sulfanyl-6-oxo-2-phenyl-3H-pyran-2-yl]pentanoic acid
CID 54720021
2-oxo-3-(3-oxo-1-phenylpentyl)-2H-thiochromen-4-olate
CID 23675463
2-Hydroxy-3-phenylsulfanyl-naphthalene-1,4-dione
CID 268014
4-Hydroxy-3-[(2-methylphenyl)sulfanylmethyl]naphthalene-1,2-dione
CID 71569079
4-Hydroxy-3-[(phenylsulfanyl)methyl]naphthalene-1,2-dione
CID 268013
S-phenyl 3-hydroxy-3-phenylpropanethioate
CID 318929
3-Hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one
CID 2729667
4-Hydroxy-3-[(2-methylphenyl)sulfanyl-phenylmethyl]naphthalene-1,2-dione
CID 71569392
2-(2-Fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708872
3-Hydroxy-2-(2-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708875
3-Hydroxy-5-phenyl-2-[2-(trifluoromethyl)phenyl]sulfanylcyclohex-2-en-1-one
CID 118708876
2-(2-Ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708877

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-phenylcyclohex-2-en-1-one (CID 118708878) is 3-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-phenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1CO.
What is the InChIKey of 3-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-phenylcyclohex-2-en-1-one?
The InChIKey is LVCMJFAOKLPVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S/c20-12-14-8-4-5-9-18(14)23-19-16(21)10-15(11-17(19)22)13-6-2-1-3-7-13/h1-9,15,20-21H,10-12H2.
What are the key properties of 3-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-phenylcyclohex-2-en-1-one has a molecular weight of 326.42 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).