2-[[1-(chloromethyl)cyclobutyl]methyl]-5-ethylthiophene

C12H17ClS — CID 66034874

IUPAC2-[[1-(chloromethyl)cyclobutyl]methyl]-5-ethylthiophene
SMILESCCc1ccc(CC2(CCl)CCC2)s1
InChIInChI=1S/C12H17ClS/c1-2-10-4-5-11(14-10)8-12(9-13)6-3-7-12/h4-5H,2-3,6-9H2,1H3
InChIKeySOOHSYXUKXNSQL-UHFFFAOYSA-N
MW228.79 g/mol
LogP4.26
Rot. Bonds4

About 2-[[1-(chloromethyl)cyclobutyl]methyl]-5-ethylthiophene

2-[[1-(chloromethyl)cyclobutyl]methyl]-5-ethylthiophene (PubChem CID 66034874) has the molecular formula C12H17ClS and a molecular weight of 228.79 g/mol. Its IUPAC name is 2-[[1-(chloromethyl)cyclobutyl]methyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[[1-(chloromethyl)cyclobutyl]methyl]-5-ethylthiophene
PubChem CID66034874
Molecular FormulaC12H17ClS
Molecular Weight228.79 g/mol
Exact Mass228.07
IUPAC Name2-[[1-(chloromethyl)cyclobutyl]methyl]-5-ethylthiophene
SMILESCCc1ccc(CC2(CCl)CCC2)s1
InChIInChI=1S/C12H17ClS/c1-2-10-4-5-11(14-10)8-12(9-13)6-3-7-12/h4-5H,2-3,6-9H2,1H3
InChIKeySOOHSYXUKXNSQL-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.79
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(bromomethyl)cyclohexyl]methyl]-5-ethylthiophene
CID 66049979
N-[[1-[(5-ethylthiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine
CID 65196618
N-[[1-[(5-ethylthiophen-2-yl)methyl]cyclohexyl]methyl]propan-1-amine
CID 55195471
N-[[1-[(5-ethylthiophen-2-yl)methyl]cyclopentyl]methyl]propan-2-amine
CID 55194898
1-[[1-(chloromethyl)cyclobutyl]methyl]-4-ethylbenzene
CID 66035780
[4-[(5-ethylthiophen-2-yl)methyl]oxan-4-yl]methanol
CID 66023872
N-[[1-[(5-ethylthiophen-2-yl)methyl]cyclopentyl]methyl]cyclopropanamine
CID 55106645
2-[[1-(chloromethyl)cyclobutyl]methyl]thiophene
CID 66036450
2,5-diethylthiophene
CID 521294
[4-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methanol
CID 66024976
1-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethylcyclopentan-1-ol
CID 80699590
2-[1-(aminomethyl)cyclobutyl]-N-[(5-ethylthiophen-2-yl)methyl]ethanamine
CID 106012080

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(chloromethyl)cyclobutyl]methyl]-5-ethylthiophene?
The IUPAC name of 2-[[1-(chloromethyl)cyclobutyl]methyl]-5-ethylthiophene (CID 66034874) is 2-[[1-(chloromethyl)cyclobutyl]methyl]-5-ethylthiophene.
What is the SMILES notation for 2-[[1-(chloromethyl)cyclobutyl]methyl]-5-ethylthiophene?
The canonical SMILES for 2-[[1-(chloromethyl)cyclobutyl]methyl]-5-ethylthiophene is CCc1ccc(CC2(CCl)CCC2)s1.
What is the InChIKey of 2-[[1-(chloromethyl)cyclobutyl]methyl]-5-ethylthiophene?
The InChIKey is SOOHSYXUKXNSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClS/c1-2-10-4-5-11(14-10)8-12(9-13)6-3-7-12/h4-5H,2-3,6-9H2,1H3.
What are the key properties of 2-[[1-(chloromethyl)cyclobutyl]methyl]-5-ethylthiophene?
2-[[1-(chloromethyl)cyclobutyl]methyl]-5-ethylthiophene has a molecular weight of 228.79 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(chloromethyl)cyclobutyl]methyl]-5-ethylthiophene is sourced from PubChem (CID 66034874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).