(5S)-4-hydroxy-3,5-dimethyl-5-[4-(phenylmethoxymethyl)phenyl]thiophen-2-one

C20H20O3S — CID 136764910

IUPAC(5S)-4-hydroxy-3,5-dimethyl-5-[4-(phenylmethoxymethyl)phenyl]thiophen-2-one
SMILESCC1=C(O)[C@](C)(c2ccc(COCc3ccccc3)cc2)SC1=O
InChIInChI=1S/C20H20O3S/c1-14-18(21)20(2,24-19(14)22)17-10-8-16(9-11-17)13-23-12-15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3/t20-/m0/s1
InChIKeySTVSBAQHNGVLQG-FQEVSTJZSA-N
MW340.44 g/mol
LogP4.72
Rot. Bonds5

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

(5S)-4-hydroxy-3,5-dimethyl-5-[4-(phenylmethoxymethyl)phenyl]thiophen-2-one (PubChem CID 136764910) has the molecular formula C20H20O3S and a molecular weight of 340.44 g/mol. Its IUPAC name is (5S)-4-hydroxy-3,5-dimethyl-5-[4-(phenylmethoxymethyl)phenyl]thiophen-2-one.

Molecular Properties

Compound Name(5S)-4-hydroxy-3,5-dimethyl-5-[4-(phenylmethoxymethyl)phenyl]thiophen-2-one
PubChem CID136764910
Molecular FormulaC20H20O3S
Molecular Weight340.44 g/mol
Exact Mass340.11
IUPAC Name(5S)-4-hydroxy-3,5-dimethyl-5-[4-(phenylmethoxymethyl)phenyl]thiophen-2-one
SMILESCC1=C(O)[C@](C)(c2ccc(COCc3ccccc3)cc2)SC1=O
InChIInChI=1S/C20H20O3S/c1-14-18(21)20(2,24-19(14)22)17-10-8-16(9-11-17)13-23-12-15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3/t20-/m0/s1
InChIKeySTVSBAQHNGVLQG-FQEVSTJZSA-N
XLogP4.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.72
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

(5S)-4-hydroxy-3,5-dimethyl-5-[(3-phenoxyphenyl)methyl]thiophen-2-one
CID 136764898
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CID 70181699
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CID 174530379
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CID 11066402

Frequently Asked Questions

What is the IUPAC name of (5S)-4-hydroxy-3,5-dimethyl-5-[4-(phenylmethoxymethyl)phenyl]thiophen-2-one?
The IUPAC name of (5S)-4-hydroxy-3,5-dimethyl-5-[4-(phenylmethoxymethyl)phenyl]thiophen-2-one (CID 136764910) is (5S)-4-hydroxy-3,5-dimethyl-5-[4-(phenylmethoxymethyl)phenyl]thiophen-2-one.
What is the SMILES notation for (5S)-4-hydroxy-3,5-dimethyl-5-[4-(phenylmethoxymethyl)phenyl]thiophen-2-one?
The canonical SMILES for (5S)-4-hydroxy-3,5-dimethyl-5-[4-(phenylmethoxymethyl)phenyl]thiophen-2-one is CC1=C(O)[C@](C)(c2ccc(COCc3ccccc3)cc2)SC1=O.
What is the InChIKey of (5S)-4-hydroxy-3,5-dimethyl-5-[4-(phenylmethoxymethyl)phenyl]thiophen-2-one?
The InChIKey is STVSBAQHNGVLQG-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20O3S/c1-14-18(21)20(2,24-19(14)22)17-10-8-16(9-11-17)13-23-12-15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3/t20-/m0/s1.
What are the key properties of (5S)-4-hydroxy-3,5-dimethyl-5-[4-(phenylmethoxymethyl)phenyl]thiophen-2-one?
(5S)-4-hydroxy-3,5-dimethyl-5-[4-(phenylmethoxymethyl)phenyl]thiophen-2-one has a molecular weight of 340.44 g/mol, XLogP of 4.72, 5 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-[4-(phenylmethoxymethyl)phenyl]thiophen-2-one is sourced from PubChem (CID 136764910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).