3-(1-chloro-2-thiophen-3-ylethyl)-2,4,5-trimethylfuran

C13H15ClOS — CID 65152447

IUPAC3-(1-chloro-2-thiophen-3-ylethyl)-2,4,5-trimethylfuran
SMILESCc1oc(C)c(C(Cl)Cc2ccsc2)c1C
InChIInChI=1S/C13H15ClOS/c1-8-9(2)15-10(3)13(8)12(14)6-11-4-5-16-7-11/h4-5,7,12H,6H2,1-3H3
InChIKeyQTMDILZIMDQDFQ-UHFFFAOYSA-N
MW254.78 g/mol
LogP4.79
Rot. Bonds3

About 3-(1-chloro-2-thiophen-3-ylethyl)-2,4,5-trimethylfuran

3-(1-chloro-2-thiophen-3-ylethyl)-2,4,5-trimethylfuran (PubChem CID 65152447) has the molecular formula C13H15ClOS and a molecular weight of 254.78 g/mol. Its IUPAC name is 3-(1-chloro-2-thiophen-3-ylethyl)-2,4,5-trimethylfuran.

Molecular Properties

Compound Name3-(1-chloro-2-thiophen-3-ylethyl)-2,4,5-trimethylfuran
PubChem CID65152447
Molecular FormulaC13H15ClOS
Molecular Weight254.78 g/mol
Exact Mass254.05
IUPAC Name3-(1-chloro-2-thiophen-3-ylethyl)-2,4,5-trimethylfuran
SMILESCc1oc(C)c(C(Cl)Cc2ccsc2)c1C
InChIInChI=1S/C13H15ClOS/c1-8-9(2)15-10(3)13(8)12(14)6-11-4-5-16-7-11/h4-5,7,12H,6H2,1-3H3
InChIKeyQTMDILZIMDQDFQ-UHFFFAOYSA-N
XLogP4.79
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.78
LogP ≤ 54.79
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

3-[2-chloro-2-(4-iodophenyl)ethyl]thiophene
CID 63518110
3-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene
CID 79205323
3-[2-chloro-2-(3,5-difluorophenyl)ethyl]thiophene
CID 63016253
3-(2-fluoropropyl)thiophene
CID 74766003
3-[(2S)-2,3-dimethylbutyl]thiophene
CID 130210876
3-(2-ethylbutyl)thiophene
CID 89133993
3-(2-chloro-2-naphthalen-1-ylethyl)thiophene
CID 63520029
2,5-dichloro-3-(1-chloro-2-thiophen-3-ylethyl)thiophene
CID 107965730
3-(2,2-dibromoethyl)thiophene
CID 174416053
4-methyl-1-thiophen-3-ylpentane-2,3-diol
CID 103456677
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-thiophen-3-ylpropan-2-amine
CID 54953076
3-[2-(3-bromo-5-chlorophenyl)-2-chloroethyl]thiophene
CID 107957931

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloro-2-thiophen-3-ylethyl)-2,4,5-trimethylfuran?
The IUPAC name of 3-(1-chloro-2-thiophen-3-ylethyl)-2,4,5-trimethylfuran (CID 65152447) is 3-(1-chloro-2-thiophen-3-ylethyl)-2,4,5-trimethylfuran.
What is the SMILES notation for 3-(1-chloro-2-thiophen-3-ylethyl)-2,4,5-trimethylfuran?
The canonical SMILES for 3-(1-chloro-2-thiophen-3-ylethyl)-2,4,5-trimethylfuran is Cc1oc(C)c(C(Cl)Cc2ccsc2)c1C.
What is the InChIKey of 3-(1-chloro-2-thiophen-3-ylethyl)-2,4,5-trimethylfuran?
The InChIKey is QTMDILZIMDQDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClOS/c1-8-9(2)15-10(3)13(8)12(14)6-11-4-5-16-7-11/h4-5,7,12H,6H2,1-3H3.
What are the key properties of 3-(1-chloro-2-thiophen-3-ylethyl)-2,4,5-trimethylfuran?
3-(1-chloro-2-thiophen-3-ylethyl)-2,4,5-trimethylfuran has a molecular weight of 254.78 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloro-2-thiophen-3-ylethyl)-2,4,5-trimethylfuran is sourced from PubChem (CID 65152447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).