2-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3,5-dimethylthiophene

C14H21ClOS — CID 103165987

IUPAC2-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3,5-dimethylthiophene
SMILESCCOC1CC(CC(Cl)c2sc(C)cc2C)C1
InChIInChI=1S/C14H21ClOS/c1-4-16-12-6-11(7-12)8-13(15)14-9(2)5-10(3)17-14/h5,11-13H,4,6-8H2,1-3H3
InChIKeyRZFVGVFPKHVXSP-UHFFFAOYSA-N
MW272.84 g/mol
LogP4.85
Rot. Bonds5

About 2-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3,5-dimethylthiophene

2-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3,5-dimethylthiophene (PubChem CID 103165987) has the molecular formula C14H21ClOS and a molecular weight of 272.84 g/mol. Its IUPAC name is 2-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3,5-dimethylthiophene
PubChem CID103165987
Molecular FormulaC14H21ClOS
Molecular Weight272.84 g/mol
Exact Mass272.10
IUPAC Name2-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3,5-dimethylthiophene
SMILESCCOC1CC(CC(Cl)c2sc(C)cc2C)C1
InChIInChI=1S/C14H21ClOS/c1-4-16-12-6-11(7-12)8-13(15)14-9(2)5-10(3)17-14/h5,11-13H,4,6-8H2,1-3H3
InChIKeyRZFVGVFPKHVXSP-UHFFFAOYSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.84
LogP ≤ 54.85
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-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3,5-dimethylthiophene?
The IUPAC name of 2-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3,5-dimethylthiophene (CID 103165987) is 2-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3,5-dimethylthiophene.
What is the SMILES notation for 2-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3,5-dimethylthiophene?
The canonical SMILES for 2-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3,5-dimethylthiophene is CCOC1CC(CC(Cl)c2sc(C)cc2C)C1.
What is the InChIKey of 2-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3,5-dimethylthiophene?
The InChIKey is RZFVGVFPKHVXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClOS/c1-4-16-12-6-11(7-12)8-13(15)14-9(2)5-10(3)17-14/h5,11-13H,4,6-8H2,1-3H3.
What are the key properties of 2-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3,5-dimethylthiophene?
2-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3,5-dimethylthiophene has a molecular weight of 272.84 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3,5-dimethylthiophene is sourced from PubChem (CID 103165987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).