5-[(4-chlorophenyl)methyl]-3,5-dimethylthiolane-2,4-dione

C13H13ClO2S — CID 91936477

IUPAC5-[(4-chlorophenyl)methyl]-3,5-dimethylthiolane-2,4-dione
SMILESCC1C(=O)SC(C)(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C13H13ClO2S/c1-8-11(15)13(2,17-12(8)16)7-9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyGJKRSYQJZNVISK-UHFFFAOYSA-N
MW268.76 g/mol
LogP3.12
Rot. Bonds2

About 5-[(4-chlorophenyl)methyl]-3,5-dimethylthiolane-2,4-dione

5-[(4-chlorophenyl)methyl]-3,5-dimethylthiolane-2,4-dione (PubChem CID 91936477) has the molecular formula C13H13ClO2S and a molecular weight of 268.76 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3,5-dimethylthiolane-2,4-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3,5-dimethylthiolane-2,4-dione
PubChem CID91936477
Molecular FormulaC13H13ClO2S
Molecular Weight268.76 g/mol
Exact Mass268.03
IUPAC Name5-[(4-chlorophenyl)methyl]-3,5-dimethylthiolane-2,4-dione
SMILESCC1C(=O)SC(C)(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C13H13ClO2S/c1-8-11(15)13(2,17-12(8)16)7-9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyGJKRSYQJZNVISK-UHFFFAOYSA-N
XLogP3.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3,5-dimethylthiolane-2,4-dione?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3,5-dimethylthiolane-2,4-dione (CID 91936477) is 5-[(4-chlorophenyl)methyl]-3,5-dimethylthiolane-2,4-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3,5-dimethylthiolane-2,4-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3,5-dimethylthiolane-2,4-dione is CC1C(=O)SC(C)(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3,5-dimethylthiolane-2,4-dione?
The InChIKey is GJKRSYQJZNVISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2S/c1-8-11(15)13(2,17-12(8)16)7-9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-3,5-dimethylthiolane-2,4-dione?
5-[(4-chlorophenyl)methyl]-3,5-dimethylthiolane-2,4-dione has a molecular weight of 268.76 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3,5-dimethylthiolane-2,4-dione is sourced from PubChem (CID 91936477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).