4-(4-chlorophenyl)-5,5-dimethylthiolan-2-one

C12H13ClOS — CID 171718989

IUPAC4-(4-chlorophenyl)-5,5-dimethylthiolan-2-one
SMILESCC1(C)SC(=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClOS/c1-12(2)10(7-11(14)15-12)8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyHPVGQRJEHDTWBS-UHFFFAOYSA-N
MW240.75 g/mol
LogP3.87
Rot. Bonds1

About 4-(4-chlorophenyl)-5,5-dimethylthiolan-2-one

4-(4-chlorophenyl)-5,5-dimethylthiolan-2-one (PubChem CID 171718989) has the molecular formula C12H13ClOS and a molecular weight of 240.75 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5,5-dimethylthiolan-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5,5-dimethylthiolan-2-one
PubChem CID171718989
Molecular FormulaC12H13ClOS
Molecular Weight240.75 g/mol
Exact Mass240.04
IUPAC Name4-(4-chlorophenyl)-5,5-dimethylthiolan-2-one
SMILESCC1(C)SC(=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClOS/c1-12(2)10(7-11(14)15-12)8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyHPVGQRJEHDTWBS-UHFFFAOYSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.75
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5,5-dimethylthiolan-2-one?
The IUPAC name of 4-(4-chlorophenyl)-5,5-dimethylthiolan-2-one (CID 171718989) is 4-(4-chlorophenyl)-5,5-dimethylthiolan-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)-5,5-dimethylthiolan-2-one?
The canonical SMILES for 4-(4-chlorophenyl)-5,5-dimethylthiolan-2-one is CC1(C)SC(=O)CC1c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5,5-dimethylthiolan-2-one?
The InChIKey is HPVGQRJEHDTWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClOS/c1-12(2)10(7-11(14)15-12)8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-5,5-dimethylthiolan-2-one?
4-(4-chlorophenyl)-5,5-dimethylthiolan-2-one has a molecular weight of 240.75 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5,5-dimethylthiolan-2-one is sourced from PubChem (CID 171718989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).