2-(1-chloro-2,2-dimethylpropyl)-3,5-dimethylthiophene

C11H17ClS — CID 81157902

IUPAC2-(1-chloro-2,2-dimethylpropyl)-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Cl)C(C)(C)C)s1
InChIInChI=1S/C11H17ClS/c1-7-6-8(2)13-9(7)10(12)11(3,4)5/h6,10H,1-5H3
InChIKeyAYMMNYCFNUWTNO-UHFFFAOYSA-N
MW216.78 g/mol
LogP4.69
Rot. Bonds1

About 2-(1-chloro-2,2-dimethylpropyl)-3,5-dimethylthiophene

2-(1-chloro-2,2-dimethylpropyl)-3,5-dimethylthiophene (PubChem CID 81157902) has the molecular formula C11H17ClS and a molecular weight of 216.78 g/mol. Its IUPAC name is 2-(1-chloro-2,2-dimethylpropyl)-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-(1-chloro-2,2-dimethylpropyl)-3,5-dimethylthiophene
PubChem CID81157902
Molecular FormulaC11H17ClS
Molecular Weight216.78 g/mol
Exact Mass216.07
IUPAC Name2-(1-chloro-2,2-dimethylpropyl)-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Cl)C(C)(C)C)s1
InChIInChI=1S/C11H17ClS/c1-7-6-8(2)13-9(7)10(12)11(3,4)5/h6,10H,1-5H3
InChIKeyAYMMNYCFNUWTNO-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.78
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-2,2-dimethylpropyl)-3,5-dimethylthiophene?
The IUPAC name of 2-(1-chloro-2,2-dimethylpropyl)-3,5-dimethylthiophene (CID 81157902) is 2-(1-chloro-2,2-dimethylpropyl)-3,5-dimethylthiophene.
What is the SMILES notation for 2-(1-chloro-2,2-dimethylpropyl)-3,5-dimethylthiophene?
The canonical SMILES for 2-(1-chloro-2,2-dimethylpropyl)-3,5-dimethylthiophene is Cc1cc(C)c(C(Cl)C(C)(C)C)s1.
What is the InChIKey of 2-(1-chloro-2,2-dimethylpropyl)-3,5-dimethylthiophene?
The InChIKey is AYMMNYCFNUWTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClS/c1-7-6-8(2)13-9(7)10(12)11(3,4)5/h6,10H,1-5H3.
What are the key properties of 2-(1-chloro-2,2-dimethylpropyl)-3,5-dimethylthiophene?
2-(1-chloro-2,2-dimethylpropyl)-3,5-dimethylthiophene has a molecular weight of 216.78 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2,2-dimethylpropyl)-3,5-dimethylthiophene is sourced from PubChem (CID 81157902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).