(2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione

C14H11ClO2S — CID 129383182

IUPAC(2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione
SMILESC[C@@H](C(=O)c1ccc(Cl)cc1)C(=O)c1cccs1
InChIInChI=1S/C14H11ClO2S/c1-9(14(17)12-3-2-8-18-12)13(16)10-4-6-11(15)7-5-10/h2-9H,1H3/t9-/m0/s1
InChIKeyQMOSFNHDSJIJGU-VIFPVBQESA-N
MW278.76 g/mol
LogP4.10
Rot. Bonds4

About (2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione

(2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione (PubChem CID 129383182) has the molecular formula C14H11ClO2S and a molecular weight of 278.76 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione
PubChem CID129383182
Molecular FormulaC14H11ClO2S
Molecular Weight278.76 g/mol
Exact Mass278.02
IUPAC Name(2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione
SMILESC[C@@H](C(=O)c1ccc(Cl)cc1)C(=O)c1cccs1
InChIInChI=1S/C14H11ClO2S/c1-9(14(17)12-3-2-8-18-12)13(16)10-4-6-11(15)7-5-10/h2-9H,1H3/t9-/m0/s1
InChIKeyQMOSFNHDSJIJGU-VIFPVBQESA-N
XLogP4.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]benzamide
CID 34317936
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
1-(4-chlorophenyl)-2-thiophen-2-ylsulfanylpropan-1-one
CID 43801868
1-(4-chlorophenyl)-2-(2,2,3,3-tetrafluoropropyl)-3-thiophen-2-ylpropane-1,3-dione
CID 18175454
4-chloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide
CID 13105423
tert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate
CID 66338153
(2S)-2-(methylamino)-1-thiophen-2-ylpropan-1-one
CID 93492517
4-chloro-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 7742310
3,4-bis(4-chlorobenzoyl)hexane-2,5-dione
CID 46243237
2-methyl-1-thiophen-2-yldecane-1,3-dione
CID 61333341
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(thiophene-2-carbonylamino)acetate
CID 40729463
(2R)-1-(4-chlorophenyl)-2-phenylpropan-1-one
CID 86308998

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione?
The IUPAC name of (2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione (CID 129383182) is (2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione.
What is the SMILES notation for (2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione?
The canonical SMILES for (2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione is C[C@@H](C(=O)c1ccc(Cl)cc1)C(=O)c1cccs1.
What is the InChIKey of (2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione?
The InChIKey is QMOSFNHDSJIJGU-VIFPVBQESA-N. The full InChI is InChI=1S/C14H11ClO2S/c1-9(14(17)12-3-2-8-18-12)13(16)10-4-6-11(15)7-5-10/h2-9H,1H3/t9-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione?
(2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione has a molecular weight of 278.76 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione is sourced from PubChem (CID 129383182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).