3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene

C15H17ClS — CID 63430034

IUPAC3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene
SMILESCCC(C)c1ccc(C(Cl)c2ccsc2)cc1
InChIInChI=1S/C15H17ClS/c1-3-11(2)12-4-6-13(7-5-12)15(16)14-8-9-17-10-14/h4-11,15H,3H2,1-2H3
InChIKeyJTVSTYBSSDDSSI-UHFFFAOYSA-N
MW264.82 g/mol
LogP5.59
Rot. Bonds4

About 3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene

3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene (PubChem CID 63430034) has the molecular formula C15H17ClS and a molecular weight of 264.82 g/mol. Its IUPAC name is 3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene.

Molecular Properties

Compound Name3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene
PubChem CID63430034
Molecular FormulaC15H17ClS
Molecular Weight264.82 g/mol
Exact Mass264.07
IUPAC Name3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene
SMILESCCC(C)c1ccc(C(Cl)c2ccsc2)cc1
InChIInChI=1S/C15H17ClS/c1-3-11(2)12-4-6-13(7-5-12)15(16)14-8-9-17-10-14/h4-11,15H,3H2,1-2H3
InChIKeyJTVSTYBSSDDSSI-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.82
LogP ≤ 55.59
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 3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene?
The IUPAC name of 3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene (CID 63430034) is 3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene.
What is the SMILES notation for 3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene?
The canonical SMILES for 3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene is CCC(C)c1ccc(C(Cl)c2ccsc2)cc1.
What is the InChIKey of 3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene?
The InChIKey is JTVSTYBSSDDSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClS/c1-3-11(2)12-4-6-13(7-5-12)15(16)14-8-9-17-10-14/h4-11,15H,3H2,1-2H3.
What are the key properties of 3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene?
3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene has a molecular weight of 264.82 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene is sourced from PubChem (CID 63430034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).