2-(2-bromopropan-2-yl)-5-(2-methylbutan-2-yl)-3-octylthiophene

C20H35BrS — CID 70993917

IUPAC2-(2-bromopropan-2-yl)-5-(2-methylbutan-2-yl)-3-octylthiophene
SMILESCCCCCCCCc1cc(C(C)(C)CC)sc1C(C)(C)Br
InChIInChI=1S/C20H35BrS/c1-7-9-10-11-12-13-14-16-15-17(19(3,4)8-2)22-18(16)20(5,6)21/h15H,7-14H2,1-6H3
InChIKeyWHZMNUITEVLBLP-UHFFFAOYSA-N
MW387.47 g/mol
LogP7.97
Rot. Bonds10

About 2-(2-bromopropan-2-yl)-5-(2-methylbutan-2-yl)-3-octylthiophene

2-(2-bromopropan-2-yl)-5-(2-methylbutan-2-yl)-3-octylthiophene (PubChem CID 70993917) has the molecular formula C20H35BrS and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-(2-bromopropan-2-yl)-5-(2-methylbutan-2-yl)-3-octylthiophene.

Molecular Properties

Compound Name2-(2-bromopropan-2-yl)-5-(2-methylbutan-2-yl)-3-octylthiophene
PubChem CID70993917
Molecular FormulaC20H35BrS
Molecular Weight387.47 g/mol
Exact Mass386.16
IUPAC Name2-(2-bromopropan-2-yl)-5-(2-methylbutan-2-yl)-3-octylthiophene
SMILESCCCCCCCCc1cc(C(C)(C)CC)sc1C(C)(C)Br
InChIInChI=1S/C20H35BrS/c1-7-9-10-11-12-13-14-16-15-17(19(3,4)8-2)22-18(16)20(5,6)21/h15H,7-14H2,1-6H3
InChIKeyWHZMNUITEVLBLP-UHFFFAOYSA-N
XLogP7.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopropan-2-yl)-5-(2-methylbutan-2-yl)-3-octylthiophene?
The IUPAC name of 2-(2-bromopropan-2-yl)-5-(2-methylbutan-2-yl)-3-octylthiophene (CID 70993917) is 2-(2-bromopropan-2-yl)-5-(2-methylbutan-2-yl)-3-octylthiophene.
What is the SMILES notation for 2-(2-bromopropan-2-yl)-5-(2-methylbutan-2-yl)-3-octylthiophene?
The canonical SMILES for 2-(2-bromopropan-2-yl)-5-(2-methylbutan-2-yl)-3-octylthiophene is CCCCCCCCc1cc(C(C)(C)CC)sc1C(C)(C)Br.
What is the InChIKey of 2-(2-bromopropan-2-yl)-5-(2-methylbutan-2-yl)-3-octylthiophene?
The InChIKey is WHZMNUITEVLBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35BrS/c1-7-9-10-11-12-13-14-16-15-17(19(3,4)8-2)22-18(16)20(5,6)21/h15H,7-14H2,1-6H3.
What are the key properties of 2-(2-bromopropan-2-yl)-5-(2-methylbutan-2-yl)-3-octylthiophene?
2-(2-bromopropan-2-yl)-5-(2-methylbutan-2-yl)-3-octylthiophene has a molecular weight of 387.47 g/mol, XLogP of 7.97, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopropan-2-yl)-5-(2-methylbutan-2-yl)-3-octylthiophene is sourced from PubChem (CID 70993917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).