2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-5-methyloxolane

C12H17ClOS — CID 81326844

IUPAC2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-5-methyloxolane
SMILESCc1cc(C(Cl)C2CCC(C)O2)c(C)s1
InChIInChI=1S/C12H17ClOS/c1-7-4-5-11(14-7)12(13)10-6-8(2)15-9(10)3/h6-7,11-12H,4-5H2,1-3H3
InChIKeyIGLUPNRKDJQATR-UHFFFAOYSA-N
MW244.79 g/mol
LogP4.21
Rot. Bonds2

About 2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-5-methyloxolane

2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-5-methyloxolane (PubChem CID 81326844) has the molecular formula C12H17ClOS and a molecular weight of 244.79 g/mol. Its IUPAC name is 2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-5-methyloxolane.

Molecular Properties

Compound Name2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-5-methyloxolane
PubChem CID81326844
Molecular FormulaC12H17ClOS
Molecular Weight244.79 g/mol
Exact Mass244.07
IUPAC Name2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-5-methyloxolane
SMILESCc1cc(C(Cl)C2CCC(C)O2)c(C)s1
InChIInChI=1S/C12H17ClOS/c1-7-4-5-11(14-7)12(13)10-6-8(2)15-9(10)3/h6-7,11-12H,4-5H2,1-3H3
InChIKeyIGLUPNRKDJQATR-UHFFFAOYSA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-5-methyloxolane?
The IUPAC name of 2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-5-methyloxolane (CID 81326844) is 2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-5-methyloxolane.
What is the SMILES notation for 2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-5-methyloxolane?
The canonical SMILES for 2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-5-methyloxolane is Cc1cc(C(Cl)C2CCC(C)O2)c(C)s1.
What is the InChIKey of 2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-5-methyloxolane?
The InChIKey is IGLUPNRKDJQATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClOS/c1-7-4-5-11(14-7)12(13)10-6-8(2)15-9(10)3/h6-7,11-12H,4-5H2,1-3H3.
What are the key properties of 2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-5-methyloxolane?
2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-5-methyloxolane has a molecular weight of 244.79 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-5-methyloxolane is sourced from PubChem (CID 81326844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).