3-chloro-2,2-dimethyl-4-(2-thiophen-2-ylethyl)oxolane

C12H17ClOS — CID 130604785

IUPAC3-chloro-2,2-dimethyl-4-(2-thiophen-2-ylethyl)oxolane
SMILESCC1(C)OCC(CCc2cccs2)C1Cl
InChIInChI=1S/C12H17ClOS/c1-12(2)11(13)9(8-14-12)5-6-10-4-3-7-15-10/h3-4,7,9,11H,5-6,8H2,1-2H3
InChIKeyAHTQEWZNMLZRHJ-UHFFFAOYSA-N
MW244.79 g/mol
LogP3.71
Rot. Bonds3

About 3-chloro-2,2-dimethyl-4-(2-thiophen-2-ylethyl)oxolane

3-chloro-2,2-dimethyl-4-(2-thiophen-2-ylethyl)oxolane (PubChem CID 130604785) has the molecular formula C12H17ClOS and a molecular weight of 244.79 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-4-(2-thiophen-2-ylethyl)oxolane.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-4-(2-thiophen-2-ylethyl)oxolane
PubChem CID130604785
Molecular FormulaC12H17ClOS
Molecular Weight244.79 g/mol
Exact Mass244.07
IUPAC Name3-chloro-2,2-dimethyl-4-(2-thiophen-2-ylethyl)oxolane
SMILESCC1(C)OCC(CCc2cccs2)C1Cl
InChIInChI=1S/C12H17ClOS/c1-12(2)11(13)9(8-14-12)5-6-10-4-3-7-15-10/h3-4,7,9,11H,5-6,8H2,1-2H3
InChIKeyAHTQEWZNMLZRHJ-UHFFFAOYSA-N
XLogP3.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 53.71
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

2-[2-(3-chloro-2-methylcyclopentyl)ethyl]thiophene
CID 64909685
N-methyl-2-(2-thiophen-2-ylethyl)cyclopentan-1-amine
CID 63776082
N-[[4,4-dimethyl-2-(2-thiophen-2-ylethyl)cyclohexyl]methyl]-2-methylpropan-2-amine
CID 81022477
2-[2-(2-bromocyclopentyl)ethyl]thiophene
CID 63774443
N-[[2-(2-thiophen-2-ylethyl)cyclobutyl]methyl]propan-1-amine
CID 81017720
2-[2-(3-chlorocycloheptyl)ethyl]thiophene
CID 64507957
2-[2-(3-chlorocyclohexyl)ethyl]thiophene
CID 64515904
N-propyl-2-(2-thiophen-2-ylethyl)cyclohexan-1-amine
CID 55237095
CID 59269201
CID 59269201
N-propyl-4-(2-thiophen-2-ylethyl)thiolan-3-amine
CID 83195896
4-propyl-1-(2-thiophen-2-ylethyl)cyclohexan-1-amine
CID 63774785
2,4-dichloro-N-(2-thiophen-2-ylethyl)aniline
CID 63773799

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-4-(2-thiophen-2-ylethyl)oxolane?
The IUPAC name of 3-chloro-2,2-dimethyl-4-(2-thiophen-2-ylethyl)oxolane (CID 130604785) is 3-chloro-2,2-dimethyl-4-(2-thiophen-2-ylethyl)oxolane.
What is the SMILES notation for 3-chloro-2,2-dimethyl-4-(2-thiophen-2-ylethyl)oxolane?
The canonical SMILES for 3-chloro-2,2-dimethyl-4-(2-thiophen-2-ylethyl)oxolane is CC1(C)OCC(CCc2cccs2)C1Cl.
What is the InChIKey of 3-chloro-2,2-dimethyl-4-(2-thiophen-2-ylethyl)oxolane?
The InChIKey is AHTQEWZNMLZRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClOS/c1-12(2)11(13)9(8-14-12)5-6-10-4-3-7-15-10/h3-4,7,9,11H,5-6,8H2,1-2H3.
What are the key properties of 3-chloro-2,2-dimethyl-4-(2-thiophen-2-ylethyl)oxolane?
3-chloro-2,2-dimethyl-4-(2-thiophen-2-ylethyl)oxolane has a molecular weight of 244.79 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-4-(2-thiophen-2-ylethyl)oxolane is sourced from PubChem (CID 130604785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).