2-(3-chlorobutan-2-yl)-5-methoxythiophene

C9H13ClOS — CID 130587886

IUPAC2-(3-chlorobutan-2-yl)-5-methoxythiophene
SMILESCOc1ccc(C(C)C(C)Cl)s1
InChIInChI=1S/C9H13ClOS/c1-6(7(2)10)8-4-5-9(11-3)12-8/h4-7H,1-3H3
InChIKeyPDIWHKXQIDPTSP-UHFFFAOYSA-N
MW204.72 g/mol
LogP3.49
Rot. Bonds3

About 2-(3-chlorobutan-2-yl)-5-methoxythiophene

2-(3-chlorobutan-2-yl)-5-methoxythiophene (PubChem CID 130587886) has the molecular formula C9H13ClOS and a molecular weight of 204.72 g/mol. Its IUPAC name is 2-(3-chlorobutan-2-yl)-5-methoxythiophene.

Molecular Properties

Compound Name2-(3-chlorobutan-2-yl)-5-methoxythiophene
PubChem CID130587886
Molecular FormulaC9H13ClOS
Molecular Weight204.72 g/mol
Exact Mass204.04
IUPAC Name2-(3-chlorobutan-2-yl)-5-methoxythiophene
SMILESCOc1ccc(C(C)C(C)Cl)s1
InChIInChI=1S/C9H13ClOS/c1-6(7(2)10)8-4-5-9(11-3)12-8/h4-7H,1-3H3
InChIKeyPDIWHKXQIDPTSP-UHFFFAOYSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.72
LogP ≤ 53.49
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-(3-chlorobutan-2-yl)-5-methoxythiophene?
The IUPAC name of 2-(3-chlorobutan-2-yl)-5-methoxythiophene (CID 130587886) is 2-(3-chlorobutan-2-yl)-5-methoxythiophene.
What is the SMILES notation for 2-(3-chlorobutan-2-yl)-5-methoxythiophene?
The canonical SMILES for 2-(3-chlorobutan-2-yl)-5-methoxythiophene is COc1ccc(C(C)C(C)Cl)s1.
What is the InChIKey of 2-(3-chlorobutan-2-yl)-5-methoxythiophene?
The InChIKey is PDIWHKXQIDPTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClOS/c1-6(7(2)10)8-4-5-9(11-3)12-8/h4-7H,1-3H3.
What are the key properties of 2-(3-chlorobutan-2-yl)-5-methoxythiophene?
2-(3-chlorobutan-2-yl)-5-methoxythiophene has a molecular weight of 204.72 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorobutan-2-yl)-5-methoxythiophene is sourced from PubChem (CID 130587886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).