(5S)-4-hydroxy-3,5-dimethyl-5-[(3-phenoxyphenyl)methyl]thiophen-2-one

C19H18O3S — CID 136764898

IUPAC(5S)-4-hydroxy-3,5-dimethyl-5-[(3-phenoxyphenyl)methyl]thiophen-2-one
SMILESCC1=C(O)[C@](C)(Cc2cccc(Oc3ccccc3)c2)SC1=O
InChIInChI=1S/C19H18O3S/c1-13-17(20)19(2,23-18(13)21)12-14-7-6-10-16(11-14)22-15-8-4-3-5-9-15/h3-11,20H,12H2,1-2H3/t19-/m0/s1
InChIKeyOXBOERUJWULYPV-IBGZPJMESA-N
MW326.42 g/mol
LogP4.89
Rot. Bonds4

About (5S)-4-hydroxy-3,5-dimethyl-5-[(3-phenoxyphenyl)methyl]thiophen-2-one

(5S)-4-hydroxy-3,5-dimethyl-5-[(3-phenoxyphenyl)methyl]thiophen-2-one (PubChem CID 136764898) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is (5S)-4-hydroxy-3,5-dimethyl-5-[(3-phenoxyphenyl)methyl]thiophen-2-one.

Molecular Properties

Compound Name(5S)-4-hydroxy-3,5-dimethyl-5-[(3-phenoxyphenyl)methyl]thiophen-2-one
PubChem CID136764898
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Name(5S)-4-hydroxy-3,5-dimethyl-5-[(3-phenoxyphenyl)methyl]thiophen-2-one
SMILESCC1=C(O)[C@](C)(Cc2cccc(Oc3ccccc3)c2)SC1=O
InChIInChI=1S/C19H18O3S/c1-13-17(20)19(2,23-18(13)21)12-14-7-6-10-16(11-14)22-15-8-4-3-5-9-15/h3-11,20H,12H2,1-2H3/t19-/m0/s1
InChIKeyOXBOERUJWULYPV-IBGZPJMESA-N
XLogP4.89
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 ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenoxyphenyl)acetyl chloride
CID 12940116
1-ethyl-3-phenoxybenzene;2-methylphenol
CID 142875210
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 57346388
trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 18595466
dideuterio-(3-phenoxyphenyl)methanol
CID 12604006
1-[(E)-but-2-enyl]-3-phenoxybenzene
CID 23463492
(E)-4-(3-phenoxyphenyl)but-2-enoic acid
CID 12054491
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
(3-phenoxyphenyl)methylphosphane
CID 70930904
CID 163958367
CID 163958367
cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate
CID 57346387

Frequently Asked Questions

What is the IUPAC name of (5S)-4-hydroxy-3,5-dimethyl-5-[(3-phenoxyphenyl)methyl]thiophen-2-one?
The IUPAC name of (5S)-4-hydroxy-3,5-dimethyl-5-[(3-phenoxyphenyl)methyl]thiophen-2-one (CID 136764898) is (5S)-4-hydroxy-3,5-dimethyl-5-[(3-phenoxyphenyl)methyl]thiophen-2-one.
What is the SMILES notation for (5S)-4-hydroxy-3,5-dimethyl-5-[(3-phenoxyphenyl)methyl]thiophen-2-one?
The canonical SMILES for (5S)-4-hydroxy-3,5-dimethyl-5-[(3-phenoxyphenyl)methyl]thiophen-2-one is CC1=C(O)[C@](C)(Cc2cccc(Oc3ccccc3)c2)SC1=O.
What is the InChIKey of (5S)-4-hydroxy-3,5-dimethyl-5-[(3-phenoxyphenyl)methyl]thiophen-2-one?
The InChIKey is OXBOERUJWULYPV-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18O3S/c1-13-17(20)19(2,23-18(13)21)12-14-7-6-10-16(11-14)22-15-8-4-3-5-9-15/h3-11,20H,12H2,1-2H3/t19-/m0/s1.
What are the key properties of (5S)-4-hydroxy-3,5-dimethyl-5-[(3-phenoxyphenyl)methyl]thiophen-2-one?
(5S)-4-hydroxy-3,5-dimethyl-5-[(3-phenoxyphenyl)methyl]thiophen-2-one has a molecular weight of 326.42 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-hydroxy-3,5-dimethyl-5-[(3-phenoxyphenyl)methyl]thiophen-2-one is sourced from PubChem (CID 136764898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).