3-hydroxy-2-(3-methoxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one

C19H18O3S — CID 118708891

IUPAC3-hydroxy-2-(3-methoxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
SMILESCOc1cccc(SC2=C(O)CC(c3ccccc3)CC2=O)c1
InChIInChI=1S/C19H18O3S/c1-22-15-8-5-9-16(12-15)23-19-17(20)10-14(11-18(19)21)13-6-3-2-4-7-13/h2-9,12,14,20H,10-11H2,1H3
InChIKeyNKLNCTYMSJBWCZ-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.70
Rot. Bonds4

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

3-hydroxy-2-(3-methoxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one (PubChem CID 118708891) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-hydroxy-2-(3-methoxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(3-methoxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
PubChem CID118708891
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Name3-hydroxy-2-(3-methoxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
SMILESCOc1cccc(SC2=C(O)CC(c3ccccc3)CC2=O)c1
InChIInChI=1S/C19H18O3S/c1-22-15-8-5-9-16(12-15)23-19-17(20)10-14(11-18(19)21)13-6-3-2-4-7-13/h2-9,12,14,20H,10-11H2,1H3
InChIKeyNKLNCTYMSJBWCZ-UHFFFAOYSA-N
XLogP4.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Methoxyphenyl)-2-((3-methoxyphenyl)thio) ethanone
CID 10108176
4H-1-Benzothiopyran-4-one, 7-methoxy-2-phenyl-
CID 100774
2-[2-[4-(4-Methoxyphenyl)phenyl]sulfanylphenyl]acetic acid
CID 24944977
2-(2-Chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 122178673
3-(4-Methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11727777
2,3-Bis[(3-methoxyphenyl)sulfanyl]naphthalene-1,4-dione
CID 42600204
(R)-5-(4-methoxyphenyl)-3-(4-(methylthio)phenyl)cyclohex-2-enone
CID 42628085
3-(4-Methoxyphenyl)-1-(4-methoxyphenyl)-3-phenylsulphanylpropan-1-one
CID 53494870
4-Hydroxy-3-[(4-methoxyphenyl)sulfanylmethyl]naphthalene-1,2-dione
CID 71569074
4-(4-Methoxyphenyl)sulfanylnaphthalene-1,2-dione
CID 85724049
2-(2-Chlorophenyl)sulfanyl-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 118708926
5-Methoxy-2-phenylthiochromen-4-one
CID 339167

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-methoxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(3-methoxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one (CID 118708891) is 3-hydroxy-2-(3-methoxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(3-methoxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(3-methoxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one is COc1cccc(SC2=C(O)CC(c3ccccc3)CC2=O)c1.
What is the InChIKey of 3-hydroxy-2-(3-methoxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The InChIKey is NKLNCTYMSJBWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S/c1-22-15-8-5-9-16(12-15)23-19-17(20)10-14(11-18(19)21)13-6-3-2-4-7-13/h2-9,12,14,20H,10-11H2,1H3.
What are the key properties of 3-hydroxy-2-(3-methoxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-(3-methoxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one has a molecular weight of 326.42 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-methoxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).