3-(chloromethyl)-5-ethyl-2-ethylsulfanylthiophene

C9H13ClS2 — CID 770026

IUPAC3-(chloromethyl)-5-ethyl-2-ethylsulfanylthiophene
SMILESCCSc1sc(CC)cc1CCl
InChIInChI=1S/C9H13ClS2/c1-3-8-5-7(6-10)9(12-8)11-4-2/h5H,3-4,6H2,1-2H3
InChIKeyLQVXTVBJGPDKFF-UHFFFAOYSA-N
MW220.79 g/mol
LogP4.16
Rot. Bonds4

About 3-(chloromethyl)-5-ethyl-2-ethylsulfanylthiophene

3-(chloromethyl)-5-ethyl-2-ethylsulfanylthiophene (PubChem CID 770026) has the molecular formula C9H13ClS2 and a molecular weight of 220.79 g/mol. Its IUPAC name is 3-(chloromethyl)-5-ethyl-2-ethylsulfanylthiophene.

Molecular Properties

Compound Name3-(chloromethyl)-5-ethyl-2-ethylsulfanylthiophene
PubChem CID770026
Molecular FormulaC9H13ClS2
Molecular Weight220.79 g/mol
Exact Mass220.01
IUPAC Name3-(chloromethyl)-5-ethyl-2-ethylsulfanylthiophene
SMILESCCSc1sc(CC)cc1CCl
InChIInChI=1S/C9H13ClS2/c1-3-8-5-7(6-10)9(12-8)11-4-2/h5H,3-4,6H2,1-2H3
InChIKeyLQVXTVBJGPDKFF-UHFFFAOYSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.79
LogP ≤ 54.16
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 3-(chloromethyl)-5-ethyl-2-ethylsulfanylthiophene?
The IUPAC name of 3-(chloromethyl)-5-ethyl-2-ethylsulfanylthiophene (CID 770026) is 3-(chloromethyl)-5-ethyl-2-ethylsulfanylthiophene.
What is the SMILES notation for 3-(chloromethyl)-5-ethyl-2-ethylsulfanylthiophene?
The canonical SMILES for 3-(chloromethyl)-5-ethyl-2-ethylsulfanylthiophene is CCSc1sc(CC)cc1CCl.
What is the InChIKey of 3-(chloromethyl)-5-ethyl-2-ethylsulfanylthiophene?
The InChIKey is LQVXTVBJGPDKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClS2/c1-3-8-5-7(6-10)9(12-8)11-4-2/h5H,3-4,6H2,1-2H3.
What are the key properties of 3-(chloromethyl)-5-ethyl-2-ethylsulfanylthiophene?
3-(chloromethyl)-5-ethyl-2-ethylsulfanylthiophene has a molecular weight of 220.79 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-ethyl-2-ethylsulfanylthiophene is sourced from PubChem (CID 770026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).