(5R)-3-[2-(4-chlorophenyl)ethyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one

C18H19ClO2S — CID 136624745

IUPAC(5R)-3-[2-(4-chlorophenyl)ethyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(CCc2ccc(Cl)cc2)=C1O
InChIInChI=1S/C18H19ClO2S/c1-4-12(2)11-18(3)16(20)15(17(21)22-18)10-7-13-5-8-14(19)9-6-13/h4-6,8-9,11,20H,1,7,10H2,2-3H3/b12-11+/t18-/m1/s1
InChIKeyDBNMGXQYXKTUDM-IENJSVCTSA-N
MW334.87 g/mol
LogP5.25
Rot. Bonds5

About (5R)-3-[2-(4-chlorophenyl)ethyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one

(5R)-3-[2-(4-chlorophenyl)ethyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one (PubChem CID 136624745) has the molecular formula C18H19ClO2S and a molecular weight of 334.87 g/mol. Its IUPAC name is (5R)-3-[2-(4-chlorophenyl)ethyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one.

Molecular Properties

Compound Name(5R)-3-[2-(4-chlorophenyl)ethyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one
PubChem CID136624745
Molecular FormulaC18H19ClO2S
Molecular Weight334.87 g/mol
Exact Mass334.08
IUPAC Name(5R)-3-[2-(4-chlorophenyl)ethyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(CCc2ccc(Cl)cc2)=C1O
InChIInChI=1S/C18H19ClO2S/c1-4-12(2)11-18(3)16(20)15(17(21)22-18)10-7-13-5-8-14(19)9-6-13/h4-6,8-9,11,20H,1,7,10H2,2-3H3/b12-11+/t18-/m1/s1
InChIKeyDBNMGXQYXKTUDM-IENJSVCTSA-N
XLogP5.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.87
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[2-(4-chlorophenyl)ethyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one?
The IUPAC name of (5R)-3-[2-(4-chlorophenyl)ethyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one (CID 136624745) is (5R)-3-[2-(4-chlorophenyl)ethyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one.
What is the SMILES notation for (5R)-3-[2-(4-chlorophenyl)ethyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one?
The canonical SMILES for (5R)-3-[2-(4-chlorophenyl)ethyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one is C=C/C(C)=C/[C@@]1(C)SC(=O)C(CCc2ccc(Cl)cc2)=C1O.
What is the InChIKey of (5R)-3-[2-(4-chlorophenyl)ethyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one?
The InChIKey is DBNMGXQYXKTUDM-IENJSVCTSA-N. The full InChI is InChI=1S/C18H19ClO2S/c1-4-12(2)11-18(3)16(20)15(17(21)22-18)10-7-13-5-8-14(19)9-6-13/h4-6,8-9,11,20H,1,7,10H2,2-3H3/b12-11+/t18-/m1/s1.
What are the key properties of (5R)-3-[2-(4-chlorophenyl)ethyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one?
(5R)-3-[2-(4-chlorophenyl)ethyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one has a molecular weight of 334.87 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[2-(4-chlorophenyl)ethyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one is sourced from PubChem (CID 136624745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).