4-[(5-chlorothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C19H19ClO2S — CID 66683017

IUPAC4-[(5-chlorothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(Cc3ccc(Cl)s3)C2=O)c(C)c1
InChIInChI=1S/C19H19ClO2S/c1-10-6-11(2)17(12(3)7-10)18-15(21)9-13(19(18)22)8-14-4-5-16(20)23-14/h4-7,13,18H,8-9H2,1-3H3
InChIKeyKLGOZEJXARXVKD-UHFFFAOYSA-N
MW346.88 g/mol
LogP4.81
Rot. Bonds3

About 4-[(5-chlorothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

4-[(5-chlorothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 66683017) has the molecular formula C19H19ClO2S and a molecular weight of 346.88 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID66683017
Molecular FormulaC19H19ClO2S
Molecular Weight346.88 g/mol
Exact Mass346.08
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(Cc3ccc(Cl)s3)C2=O)c(C)c1
InChIInChI=1S/C19H19ClO2S/c1-10-6-11(2)17(12(3)7-10)18-15(21)9-13(19(18)22)8-14-4-5-16(20)23-14/h4-7,13,18H,8-9H2,1-3H3
InChIKeyKLGOZEJXARXVKD-UHFFFAOYSA-N
XLogP4.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 54.81
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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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 66683017) is 4-[(5-chlorothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(Cc3ccc(Cl)s3)C2=O)c(C)c1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is KLGOZEJXARXVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO2S/c1-10-6-11(2)17(12(3)7-10)18-15(21)9-13(19(18)22)8-14-4-5-16(20)23-14/h4-7,13,18H,8-9H2,1-3H3.
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[(5-chlorothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 346.88 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 66683017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).