3-[chloro-(5-chloro-4-methylthiophen-2-yl)methyl]-2,4,5-trimethyloxolane

C13H18Cl2OS — CID 102764740

IUPAC3-[chloro-(5-chloro-4-methylthiophen-2-yl)methyl]-2,4,5-trimethyloxolane
SMILESCc1cc(C(Cl)C2C(C)OC(C)C2C)sc1Cl
InChIInChI=1S/C13H18Cl2OS/c1-6-5-10(17-13(6)15)12(14)11-7(2)8(3)16-9(11)4/h5,7-9,11-12H,1-4H3
InChIKeyOAKFMOCNUXBEPN-UHFFFAOYSA-N
MW293.26 g/mol
LogP5.05
Rot. Bonds2

About 3-[chloro-(5-chloro-4-methylthiophen-2-yl)methyl]-2,4,5-trimethyloxolane

3-[chloro-(5-chloro-4-methylthiophen-2-yl)methyl]-2,4,5-trimethyloxolane (PubChem CID 102764740) has the molecular formula C13H18Cl2OS and a molecular weight of 293.26 g/mol. Its IUPAC name is 3-[chloro-(5-chloro-4-methylthiophen-2-yl)methyl]-2,4,5-trimethyloxolane.

Molecular Properties

Compound Name3-[chloro-(5-chloro-4-methylthiophen-2-yl)methyl]-2,4,5-trimethyloxolane
PubChem CID102764740
Molecular FormulaC13H18Cl2OS
Molecular Weight293.26 g/mol
Exact Mass292.05
IUPAC Name3-[chloro-(5-chloro-4-methylthiophen-2-yl)methyl]-2,4,5-trimethyloxolane
SMILESCc1cc(C(Cl)C2C(C)OC(C)C2C)sc1Cl
InChIInChI=1S/C13H18Cl2OS/c1-6-5-10(17-13(6)15)12(14)11-7(2)8(3)16-9(11)4/h5,7-9,11-12H,1-4H3
InChIKeyOAKFMOCNUXBEPN-UHFFFAOYSA-N
XLogP5.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.26
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[chloro-(5-chloro-4-methylthiophen-2-yl)methyl]-2,4,5-trimethyloxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(5-chloro-4-methylthiophen-2-yl)methyl]-2,4,5-trimethyloxolane?
The IUPAC name of 3-[chloro-(5-chloro-4-methylthiophen-2-yl)methyl]-2,4,5-trimethyloxolane (CID 102764740) is 3-[chloro-(5-chloro-4-methylthiophen-2-yl)methyl]-2,4,5-trimethyloxolane.
What is the SMILES notation for 3-[chloro-(5-chloro-4-methylthiophen-2-yl)methyl]-2,4,5-trimethyloxolane?
The canonical SMILES for 3-[chloro-(5-chloro-4-methylthiophen-2-yl)methyl]-2,4,5-trimethyloxolane is Cc1cc(C(Cl)C2C(C)OC(C)C2C)sc1Cl.
What is the InChIKey of 3-[chloro-(5-chloro-4-methylthiophen-2-yl)methyl]-2,4,5-trimethyloxolane?
The InChIKey is OAKFMOCNUXBEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2OS/c1-6-5-10(17-13(6)15)12(14)11-7(2)8(3)16-9(11)4/h5,7-9,11-12H,1-4H3.
What are the key properties of 3-[chloro-(5-chloro-4-methylthiophen-2-yl)methyl]-2,4,5-trimethyloxolane?
3-[chloro-(5-chloro-4-methylthiophen-2-yl)methyl]-2,4,5-trimethyloxolane has a molecular weight of 293.26 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(5-chloro-4-methylthiophen-2-yl)methyl]-2,4,5-trimethyloxolane is sourced from PubChem (CID 102764740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).