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

C13H15ClS — CID 21014712

IUPAC5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene
SMILESCC(C)(C)Cc1csc2ccc(Cl)cc12
InChIInChI=1S/C13H15ClS/c1-13(2,3)7-9-8-15-12-5-4-10(14)6-11(9)12/h4-6,8H,7H2,1-3H3
InChIKeyUEOLWVDNUIYXSA-UHFFFAOYSA-N
MW238.78 g/mol
LogP5.14
Rot. Bonds1

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

5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene (PubChem CID 21014712) has the molecular formula C13H15ClS and a molecular weight of 238.78 g/mol. Its IUPAC name is 5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene.

Molecular Properties

Compound Name5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene
PubChem CID21014712
Molecular FormulaC13H15ClS
Molecular Weight238.78 g/mol
Exact Mass238.06
IUPAC Name5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene
SMILESCC(C)(C)Cc1csc2ccc(Cl)cc12
InChIInChI=1S/C13H15ClS/c1-13(2,3)7-9-8-15-12-5-4-10(14)6-11(9)12/h4-6,8H,7H2,1-3H3
InChIKeyUEOLWVDNUIYXSA-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.78
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene?
The IUPAC name of 5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene (CID 21014712) is 5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene.
What is the SMILES notation for 5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene?
The canonical SMILES for 5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene is CC(C)(C)Cc1csc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene?
The InChIKey is UEOLWVDNUIYXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClS/c1-13(2,3)7-9-8-15-12-5-4-10(14)6-11(9)12/h4-6,8H,7H2,1-3H3.
What are the key properties of 5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene?
5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene has a molecular weight of 238.78 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene is sourced from PubChem (CID 21014712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).