5-tert-butyl-2-chloro-2,3-dihydrothiophene

C8H13ClS — CID 166879730

IUPAC5-tert-butyl-2-chloro-2,3-dihydrothiophene
SMILESCC(C)(C)C1=CCC(Cl)S1
InChIInChI=1S/C8H13ClS/c1-8(2,3)6-4-5-7(9)10-6/h4,7H,5H2,1-3H3
InChIKeyKBXKPZOKODVSFK-UHFFFAOYSA-N
MW176.71 g/mol
LogP3.62
Rot. Bonds

About 5-tert-butyl-2-chloro-2,3-dihydrothiophene

5-tert-butyl-2-chloro-2,3-dihydrothiophene (PubChem CID 166879730) has the molecular formula C8H13ClS and a molecular weight of 176.71 g/mol. Its IUPAC name is 5-tert-butyl-2-chloro-2,3-dihydrothiophene.

Molecular Properties

Compound Name5-tert-butyl-2-chloro-2,3-dihydrothiophene
PubChem CID166879730
Molecular FormulaC8H13ClS
Molecular Weight176.71 g/mol
Exact Mass176.04
IUPAC Name5-tert-butyl-2-chloro-2,3-dihydrothiophene
SMILESCC(C)(C)C1=CCC(Cl)S1
InChIInChI=1S/C8H13ClS/c1-8(2,3)6-4-5-7(9)10-6/h4,7H,5H2,1-3H3
InChIKeyKBXKPZOKODVSFK-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.71
LogP ≤ 53.62
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 5-tert-butyl-2-chloro-2,3-dihydrothiophene?
The IUPAC name of 5-tert-butyl-2-chloro-2,3-dihydrothiophene (CID 166879730) is 5-tert-butyl-2-chloro-2,3-dihydrothiophene.
What is the SMILES notation for 5-tert-butyl-2-chloro-2,3-dihydrothiophene?
The canonical SMILES for 5-tert-butyl-2-chloro-2,3-dihydrothiophene is CC(C)(C)C1=CCC(Cl)S1.
What is the InChIKey of 5-tert-butyl-2-chloro-2,3-dihydrothiophene?
The InChIKey is KBXKPZOKODVSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClS/c1-8(2,3)6-4-5-7(9)10-6/h4,7H,5H2,1-3H3.
What are the key properties of 5-tert-butyl-2-chloro-2,3-dihydrothiophene?
5-tert-butyl-2-chloro-2,3-dihydrothiophene has a molecular weight of 176.71 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-chloro-2,3-dihydrothiophene is sourced from PubChem (CID 166879730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).