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'}

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Related Compounds

(5-chloro-4-methylthiophen-2-yl)-(2,4,5-trimethyloxolan-3-yl)methanamine
CID 102763547
3-[chloro-(4-chloro-2,5-dimethylphenyl)methyl]-2,4,5-trimethyloxolane
CID 65157637
3-[chloro-(5-ethylthiophen-2-yl)methyl]-2,4,5-trimethyloxolane
CID 65157651
2-chloro-5-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]-3-methylthiophene
CID 102764774
3-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,4,5-trimethyloxolane
CID 79746653
2-chloro-5-[chloro(2,3-dihydro-1H-inden-2-yl)methyl]-3-methylthiophene
CID 106893999
1-(5-chloro-4-methylthiophen-2-yl)-2-methylpropan-1-ol
CID 102764468
5-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2-chloro-3-methylthiophene
CID 102764636
(1S)-1-(5-chloro-4-methylthiophen-2-yl)ethanol
CID 102765292
5-[bromo-(2-methylcyclopropyl)methyl]-2-chloro-3-methylthiophene
CID 102764964
4-[chloro-(5-chloro-4-methylthiophen-2-yl)methyl]-2-methylfuran
CID 102764651
1-(5-chloro-4-methylthiophen-2-yl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine
CID 102763790

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).